3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene

C13H22S — CID 167063502

IUPAC3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene
SMILESC/C=C\CSC1C=CCC(CC)C1C
InChIInChI=1S/C13H22S/c1-4-6-10-14-13-9-7-8-12(5-2)11(13)3/h4,6-7,9,11-13H,5,8,10H2,1-3H3/b6-4-
InChIKeyBEHSFHIDQTVJIE-XQRVVYSFSA-N
MW210.39 g/mol
LogP4.29
Rot. Bonds4

About 3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene

3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene (PubChem CID 167063502) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene.

Molecular Properties

Compound Name3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene
PubChem CID167063502
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene
SMILESC/C=C\CSC1C=CCC(CC)C1C
InChIInChI=1S/C13H22S/c1-4-6-10-14-13-9-7-8-12(5-2)11(13)3/h4,6-7,9,11-13H,5,8,10H2,1-3H3/b6-4-
InChIKeyBEHSFHIDQTVJIE-XQRVVYSFSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.29
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 3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene?
The IUPAC name of 3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene (CID 167063502) is 3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene.
What is the SMILES notation for 3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene?
The canonical SMILES for 3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene is C/C=C\CSC1C=CCC(CC)C1C.
What is the InChIKey of 3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene?
The InChIKey is BEHSFHIDQTVJIE-XQRVVYSFSA-N. The full InChI is InChI=1S/C13H22S/c1-4-6-10-14-13-9-7-8-12(5-2)11(13)3/h4,6-7,9,11-13H,5,8,10H2,1-3H3/b6-4-.
What are the key properties of 3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene?
3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene has a molecular weight of 210.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-2-enyl]sulfanyl-5-ethyl-4-methylcyclohexene is sourced from PubChem (CID 167063502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).