2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane

C20H30S2 — CID 155476380

IUPAC2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane
SMILESC/C=C\C1=CC(CC2SCCS2)=C(C2CCCCC2C)CC1
InChIInChI=1S/C20H30S2/c1-3-6-16-9-10-19(18-8-5-4-7-15(18)2)17(13-16)14-20-21-11-12-22-20/h3,6,13,15,18,20H,4-5,7-12,14H2,1-2H3/b6-3-
InChIKeyZCSMVHBQEJXVHN-UTCJRWHESA-N
MW334.59 g/mol
LogP6.60
Rot. Bonds4

About 2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane

2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane (PubChem CID 155476380) has the molecular formula C20H30S2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane
PubChem CID155476380
Molecular FormulaC20H30S2
Molecular Weight334.59 g/mol
Exact Mass334.18
IUPAC Name2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane
SMILESC/C=C\C1=CC(CC2SCCS2)=C(C2CCCCC2C)CC1
InChIInChI=1S/C20H30S2/c1-3-6-16-9-10-19(18-8-5-4-7-15(18)2)17(13-16)14-20-21-11-12-22-20/h3,6,13,15,18,20H,4-5,7-12,14H2,1-2H3/b6-3-
InChIKeyZCSMVHBQEJXVHN-UTCJRWHESA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane?
The IUPAC name of 2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane (CID 155476380) is 2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane.
What is the SMILES notation for 2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane?
The canonical SMILES for 2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane is C/C=C\C1=CC(CC2SCCS2)=C(C2CCCCC2C)CC1.
What is the InChIKey of 2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane?
The InChIKey is ZCSMVHBQEJXVHN-UTCJRWHESA-N. The full InChI is InChI=1S/C20H30S2/c1-3-6-16-9-10-19(18-8-5-4-7-15(18)2)17(13-16)14-20-21-11-12-22-20/h3,6,13,15,18,20H,4-5,7-12,14H2,1-2H3/b6-3-.
What are the key properties of 2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane?
2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane has a molecular weight of 334.59 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylcyclohexyl)-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-1,3-dithiolane is sourced from PubChem (CID 155476380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).