2-[(4S)-4-methylcyclohexen-1-yl]thiolane

C11H18S — CID 90274210

IUPAC2-[(4S)-4-methylcyclohexen-1-yl]thiolane
SMILESC[C@@H]1CC=C(C2CCCS2)CC1
InChIInChI=1S/C11H18S/c1-9-4-6-10(7-5-9)11-3-2-8-12-11/h6,9,11H,2-5,7-8H2,1H3/t9-,11?/m1/s1
InChIKeyWLXFGMGMFRQUGA-BFHBGLAWSA-N
MW182.33 g/mol
LogP3.63
Rot. Bonds1

About 2-[(4S)-4-methylcyclohexen-1-yl]thiolane

2-[(4S)-4-methylcyclohexen-1-yl]thiolane (PubChem CID 90274210) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 2-[(4S)-4-methylcyclohexen-1-yl]thiolane.

Molecular Properties

Compound Name2-[(4S)-4-methylcyclohexen-1-yl]thiolane
PubChem CID90274210
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name2-[(4S)-4-methylcyclohexen-1-yl]thiolane
SMILESC[C@@H]1CC=C(C2CCCS2)CC1
InChIInChI=1S/C11H18S/c1-9-4-6-10(7-5-9)11-3-2-8-12-11/h6,9,11H,2-5,7-8H2,1H3/t9-,11?/m1/s1
InChIKeyWLXFGMGMFRQUGA-BFHBGLAWSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-methylcyclohexen-1-yl]thiolane?
The IUPAC name of 2-[(4S)-4-methylcyclohexen-1-yl]thiolane (CID 90274210) is 2-[(4S)-4-methylcyclohexen-1-yl]thiolane.
What is the SMILES notation for 2-[(4S)-4-methylcyclohexen-1-yl]thiolane?
The canonical SMILES for 2-[(4S)-4-methylcyclohexen-1-yl]thiolane is C[C@@H]1CC=C(C2CCCS2)CC1.
What is the InChIKey of 2-[(4S)-4-methylcyclohexen-1-yl]thiolane?
The InChIKey is WLXFGMGMFRQUGA-BFHBGLAWSA-N. The full InChI is InChI=1S/C11H18S/c1-9-4-6-10(7-5-9)11-3-2-8-12-11/h6,9,11H,2-5,7-8H2,1H3/t9-,11?/m1/s1.
What are the key properties of 2-[(4S)-4-methylcyclohexen-1-yl]thiolane?
2-[(4S)-4-methylcyclohexen-1-yl]thiolane has a molecular weight of 182.33 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-methylcyclohexen-1-yl]thiolane is sourced from PubChem (CID 90274210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).