1-methyl-4-(methylsulfanylmethyl)cyclohexene

C9H16S — CID 123237520

IUPAC1-methyl-4-(methylsulfanylmethyl)cyclohexene
SMILESCSCC1CC=C(C)CC1
InChIInChI=1S/C9H16S/c1-8-3-5-9(6-4-8)7-10-2/h3,9H,4-7H2,1-2H3
InChIKeyVHUDHGOVWIPWFM-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.10
Rot. Bonds2

About 1-methyl-4-(methylsulfanylmethyl)cyclohexene

1-methyl-4-(methylsulfanylmethyl)cyclohexene (PubChem CID 123237520) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 1-methyl-4-(methylsulfanylmethyl)cyclohexene.

Molecular Properties

Compound Name1-methyl-4-(methylsulfanylmethyl)cyclohexene
PubChem CID123237520
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name1-methyl-4-(methylsulfanylmethyl)cyclohexene
SMILESCSCC1CC=C(C)CC1
InChIInChI=1S/C9H16S/c1-8-3-5-9(6-4-8)7-10-2/h3,9H,4-7H2,1-2H3
InChIKeyVHUDHGOVWIPWFM-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.10
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

(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene
CID 71727208
4,7,7-Trimethyl-6-thiabicyclo[3.2.1]oct-3-ene
CID 110922
6-Octene-1-thiol, 3,7-dimethyl-
CID 13537624
(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-ene-1,2-dithiol
CID 129665814
2-Methyl-2-(4-methylcyclohex-3-en-1-yl)thiirane
CID 20270579
6-Methyl-9-prop-1-en-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 15625911
2-(4-Prop-1-en-2-ylcyclohexen-1-yl)-1,3-dithiane
CID 85928606
4,8,8-Trimethyl-7-thiabicyclo[4.2.0]oct-4-ene
CID 86155634
Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
CID 134128395
5-Cyclohexyl-2,3-dihydrothiophene
CID 10899091
3-(Methylsulfanylmethyl)cyclohexene
CID 12936957
Menthenethiol
CID 54383830

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(methylsulfanylmethyl)cyclohexene?
The IUPAC name of 1-methyl-4-(methylsulfanylmethyl)cyclohexene (CID 123237520) is 1-methyl-4-(methylsulfanylmethyl)cyclohexene.
What is the SMILES notation for 1-methyl-4-(methylsulfanylmethyl)cyclohexene?
The canonical SMILES for 1-methyl-4-(methylsulfanylmethyl)cyclohexene is CSCC1CC=C(C)CC1.
What is the InChIKey of 1-methyl-4-(methylsulfanylmethyl)cyclohexene?
The InChIKey is VHUDHGOVWIPWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-8-3-5-9(6-4-8)7-10-2/h3,9H,4-7H2,1-2H3.
What are the key properties of 1-methyl-4-(methylsulfanylmethyl)cyclohexene?
1-methyl-4-(methylsulfanylmethyl)cyclohexene has a molecular weight of 156.29 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(methylsulfanylmethyl)cyclohexene is sourced from PubChem (CID 123237520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).