1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane

C16H30S — CID 123560158

IUPAC1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane
SMILESCC=C(C)CCC1(CC)CCCC(CSC)C1
InChIInChI=1S/C16H30S/c1-5-14(3)9-11-16(6-2)10-7-8-15(12-16)13-17-4/h5,15H,6-13H2,1-4H3
InChIKeyDIZAWKARCMZQHG-UHFFFAOYSA-N
MW254.48 g/mol
LogP5.68
Rot. Bonds6

About 1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane

1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane (PubChem CID 123560158) has the molecular formula C16H30S and a molecular weight of 254.48 g/mol. Its IUPAC name is 1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane.

Molecular Properties

Compound Name1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane
PubChem CID123560158
Molecular FormulaC16H30S
Molecular Weight254.48 g/mol
Exact Mass254.21
IUPAC Name1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane
SMILESCC=C(C)CCC1(CC)CCCC(CSC)C1
InChIInChI=1S/C16H30S/c1-5-14(3)9-11-16(6-2)10-7-8-15(12-16)13-17-4/h5,15H,6-13H2,1-4H3
InChIKeyDIZAWKARCMZQHG-UHFFFAOYSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.48
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
CID 134128395
1-Isopropyl-4-methyl-3,4-bis(methylthio)-1-cyclohexene
CID 375769
4-[3,5-Bis(trifluoromethyl)cyclohexyl]sulfanyl-1-tert-butylcyclohexene
CID 156124402
(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene
CID 135231893
1-methyl-4-[(5E)-6-methyl-7,7-bis(methylsulfanyl)hepta-1,5-dien-2-yl]cyclohexene
CID 12453920
5-Isopropenyl-2-methyl-3-octylthiocyclohex-1-ene
CID 129819327
[(Z)-2-methylsulfanylhex-2-enyl]cyclohexane
CID 134988985
4-Ethylidene-1,2,6-trimethyl-1-methylsulfanylcyclohexane
CID 23530526
3,7,11,15-Tetramethyl-1-methylsulfanylhexadec-2-ene
CID 53784267
2,3,3-Trimethyl-1-(3-methylsulfanylbutyl)cyclohexene
CID 57119932
(3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene
CID 58783150
(3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene
CID 59087057

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane?
The IUPAC name of 1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane (CID 123560158) is 1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane.
What is the SMILES notation for 1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane?
The canonical SMILES for 1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane is CC=C(C)CCC1(CC)CCCC(CSC)C1.
What is the InChIKey of 1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane?
The InChIKey is DIZAWKARCMZQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30S/c1-5-14(3)9-11-16(6-2)10-7-8-15(12-16)13-17-4/h5,15H,6-13H2,1-4H3.
What are the key properties of 1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane?
1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane has a molecular weight of 254.48 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(3-methylpent-3-enyl)-3-(methylsulfanylmethyl)cyclohexane is sourced from PubChem (CID 123560158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).