7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane

C37H64S9 — CID 91361630

IUPAC7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane
SMILESC(CC1CSC(CSCC2CC2)CC(SCC2CC2)CS1)SCC1CC1.C(CC1CSC(CSCC2CC2)CCS1)SCC1CC1
InChIInChI=1S/C21H36S5.C16H28S4/c1-2-16(1)10-22-8-7-19-14-26-20(13-23-11-17-3-4-17)9-21(15-25-19)24-12-18-5-6-18;1-2-13(1)9-17-7-5-16-12-20-15(6-8-19-16)11-18-10-14-3-4-14/h16-21H,1-15H2;13-16H,1-12H2
InChIKeyYORSPTOQUYTYTL-UHFFFAOYSA-N
MW797.52 g/mol
LogP12.05
Rot. Bonds21

About 7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane

7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane (PubChem CID 91361630) has the molecular formula C37H64S9 and a molecular weight of 797.52 g/mol. Its IUPAC name is 7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane.

Molecular Properties

Compound Name7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane
PubChem CID91361630
Molecular FormulaC37H64S9
Molecular Weight797.52 g/mol
Exact Mass796.25
IUPAC Name7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane
SMILESC(CC1CSC(CSCC2CC2)CC(SCC2CC2)CS1)SCC1CC1.C(CC1CSC(CSCC2CC2)CCS1)SCC1CC1
InChIInChI=1S/C21H36S5.C16H28S4/c1-2-16(1)10-22-8-7-19-14-26-20(13-23-11-17-3-4-17)9-21(15-25-19)24-12-18-5-6-18;1-2-13(1)9-17-7-5-16-12-20-15(6-8-19-16)11-18-10-14-3-4-14/h16-21H,1-15H2;13-16H,1-12H2
InChIKeyYORSPTOQUYTYTL-UHFFFAOYSA-N
XLogP12.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.52
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane with MolForge

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Related Compounds

2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane
CID 91512059
2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane
CID 23546535
2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane
CID 87569266
[2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol
CID 175489740
[6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
CID 59110868
3-(cyclopentylmethylsulfanyl)propanal
CID 63119784
dimethyl-bis[2-(thiiran-2-ylmethylsulfanyl)ethyl]silane
CID 139986636
2-[[3-(thiiran-2-ylmethyl)cyclopentyl]methyl]thiirane
CID 87706863
3-[2-(cyclopentylmethylsulfanyl)ethyl]piperidine
CID 63120213
2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane
CID 146197998
(E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid
CID 70399686
[2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
CID 87796437

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane?
The IUPAC name of 7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane (CID 91361630) is 7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane.
What is the SMILES notation for 7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane?
The canonical SMILES for 7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane is C(CC1CSC(CSCC2CC2)CC(SCC2CC2)CS1)SCC1CC1.C(CC1CSC(CSCC2CC2)CCS1)SCC1CC1.
What is the InChIKey of 7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane?
The InChIKey is YORSPTOQUYTYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36S5.C16H28S4/c1-2-16(1)10-22-8-7-19-14-26-20(13-23-11-17-3-4-17)9-21(15-25-19)24-12-18-5-6-18;1-2-13(1)9-17-7-5-16-12-20-15(6-8-19-16)11-18-10-14-3-4-14/h16-21H,1-15H2;13-16H,1-12H2.
What are the key properties of 7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane?
7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane has a molecular weight of 797.52 g/mol, XLogP of 12.05, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane is sourced from PubChem (CID 91361630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).