2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane

C34H60S10 — CID 91512059

IUPAC2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane
SMILESC(CC1CSC(CCSCC2CC2)CS1)SCC1CC1.C(CSCC1CSC(CSCCSCC2CC2)CS1)SCC1CC1
InChIInChI=1S/C18H32S6.C16H28S4/c1-2-15(1)9-19-5-7-21-11-17-13-24-18(14-23-17)12-22-8-6-20-10-16-3-4-16;1-2-13(1)9-17-7-5-15-11-20-16(12-19-15)6-8-18-10-14-3-4-14/h15-18H,1-14H2;13-16H,1-12H2
InChIKeyBMUKFOFOKQJBQQ-UHFFFAOYSA-N
MW789.52 g/mol
LogP11.23
Rot. Bonds24

About 2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane

2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane (PubChem CID 91512059) has the molecular formula C34H60S10 and a molecular weight of 789.52 g/mol. Its IUPAC name is 2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane.

Molecular Properties

Compound Name2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane
PubChem CID91512059
Molecular FormulaC34H60S10
Molecular Weight789.52 g/mol
Exact Mass788.19
IUPAC Name2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane
SMILESC(CC1CSC(CCSCC2CC2)CS1)SCC1CC1.C(CSCC1CSC(CSCCSCC2CC2)CS1)SCC1CC1
InChIInChI=1S/C18H32S6.C16H28S4/c1-2-15(1)9-19-5-7-21-11-17-13-24-18(14-23-17)12-22-8-6-20-10-16-3-4-16;1-2-13(1)9-17-7-5-15-11-20-16(12-19-15)6-8-18-10-14-3-4-14/h15-18H,1-14H2;13-16H,1-12H2
InChIKeyBMUKFOFOKQJBQQ-UHFFFAOYSA-N
XLogP11.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.52
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane
CID 91361630
2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane
CID 23546535
dimethyl-bis[2-(thiiran-2-ylmethylsulfanyl)ethyl]silane
CID 139986636
[6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
CID 59110868
2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane
CID 87569266
[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
2,2-difluoroethylsulfanylmethylcyclopropane
CID 130682739
2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane
CID 90306671
1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol
CID 22670248
3-(cyclopentylmethylsulfanyl)propanal
CID 63119784
3-[2-(cyclopentylmethylsulfanyl)ethyl]piperidine
CID 63120213
(E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid
CID 70399686

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane?
The IUPAC name of 2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane (CID 91512059) is 2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane.
What is the SMILES notation for 2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane?
The canonical SMILES for 2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane is C(CC1CSC(CCSCC2CC2)CS1)SCC1CC1.C(CSCC1CSC(CSCCSCC2CC2)CS1)SCC1CC1.
What is the InChIKey of 2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane?
The InChIKey is BMUKFOFOKQJBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32S6.C16H28S4/c1-2-15(1)9-19-5-7-21-11-17-13-24-18(14-23-17)12-22-8-6-20-10-16-3-4-16;1-2-13(1)9-17-7-5-15-11-20-16(12-19-15)6-8-18-10-14-3-4-14/h15-18H,1-14H2;13-16H,1-12H2.
What are the key properties of 2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane?
2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane has a molecular weight of 789.52 g/mol, XLogP of 11.23, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane is sourced from PubChem (CID 91512059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).