2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane

C20H34S5 — CID 23546535

IUPAC2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane
SMILESC(CC1SCC(CCSC2CC2)SC1CSCC1CC1)SCC1CC1
InChIInChI=1S/C20H34S5/c1-2-15(1)11-21-9-8-19-20(14-22-12-16-3-4-16)25-18(13-24-19)7-10-23-17-5-6-17/h15-20H,1-14H2
InChIKeyVAEXBAWHARLCAU-UHFFFAOYSA-N
MW434.83 g/mol
LogP6.53
Rot. Bonds13

About 2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane

2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane (PubChem CID 23546535) has the molecular formula C20H34S5 and a molecular weight of 434.83 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane.

Molecular Properties

Compound Name2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane
PubChem CID23546535
Molecular FormulaC20H34S5
Molecular Weight434.83 g/mol
Exact Mass434.13
IUPAC Name2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane
SMILESC(CC1SCC(CCSC2CC2)SC1CSCC1CC1)SCC1CC1
InChIInChI=1S/C20H34S5/c1-2-15(1)11-21-9-8-19-20(14-22-12-16-3-4-16)25-18(13-24-19)7-10-23-17-5-6-17/h15-20H,1-14H2
InChIKeyVAEXBAWHARLCAU-UHFFFAOYSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.83
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
7-(cyclopropylmethylsulfanyl)-2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiocane;2-[2-(cyclopropylmethylsulfanyl)ethyl]-5-(cyclopropylmethylsulfanylmethyl)-1,4-dithiepane
CID 91361630
[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
3-(cyclopentylmethylsulfanyl)propanal
CID 63119784
3-[2-(cyclopentylmethylsulfanyl)ethyl]piperidine
CID 63120213
N-(cyclopentylmethyl)-2-(cyclopropylmethylsulfanyl)ethanamine
CID 115908421
2-cyclopropylsulfanylethanamine
CID 58684646
2-(oxan-4-ylmethylsulfanyl)ethanol
CID 62385533
2-(oxan-4-ylmethylsulfanyl)ethanamine
CID 62385701
dimethyl-bis[2-(thiiran-2-ylmethylsulfanyl)ethyl]silane
CID 139986636
(E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid
CID 70399686
2-[[3-(thiiran-2-ylmethyl)cyclopentyl]methyl]thiirane
CID 87706863

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane?
The IUPAC name of 2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane (CID 23546535) is 2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane.
What is the SMILES notation for 2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane?
The canonical SMILES for 2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane is C(CC1SCC(CCSC2CC2)SC1CSCC1CC1)SCC1CC1.
What is the InChIKey of 2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane?
The InChIKey is VAEXBAWHARLCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34S5/c1-2-15(1)11-21-9-8-19-20(14-22-12-16-3-4-16)25-18(13-24-19)7-10-23-17-5-6-17/h15-20H,1-14H2.
What are the key properties of 2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane?
2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane has a molecular weight of 434.83 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethylsulfanyl)ethyl]-3-(cyclopropylmethylsulfanylmethyl)-5-(2-cyclopropylsulfanylethyl)-1,4-dithiane is sourced from PubChem (CID 23546535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).