1-(4-methylidenecyclohexyl)ethanethiol

C9H16S — CID 123606657

IUPAC1-(4-methylidenecyclohexyl)ethanethiol
SMILESC=C1CCC(C(C)S)CC1
InChIInChI=1S/C9H16S/c1-7-3-5-9(6-4-7)8(2)10/h8-10H,1,3-6H2,2H3
InChIKeyAERVMDGVJQQELK-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.05
Rot. Bonds1

About 1-(4-methylidenecyclohexyl)ethanethiol

1-(4-methylidenecyclohexyl)ethanethiol (PubChem CID 123606657) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 1-(4-methylidenecyclohexyl)ethanethiol.

Molecular Properties

Compound Name1-(4-methylidenecyclohexyl)ethanethiol
PubChem CID123606657
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name1-(4-methylidenecyclohexyl)ethanethiol
SMILESC=C1CCC(C(C)S)CC1
InChIInChI=1S/C9H16S/c1-7-3-5-9(6-4-7)8(2)10/h8-10H,1,3-6H2,2H3
InChIKeyAERVMDGVJQQELK-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-ene-1,2-dithiol
CID 129665814
Cyclohexanethiol, 1-methyl-4-(1-methylethenyl)-
CID 111429
2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol
CID 171109146
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
1-Tert-butyl-4-(methylsulfanylmethylidene)cyclohexane
CID 11084824
1-(2-Methylenecyclohexyl)butane-1-thiol
CID 11217648
2-Allylcyclohexanethiol
CID 12396254
2-(alpha-Methyl-beta-propenyl)-1-cyclohexanethiol
CID 12396262
(2-Methylidenecyclohexyl)methanethiol
CID 15633292
1-Methyl-4-[(4-methylcyclohexylidene)methylsulfanylmethylidene]cyclohexane
CID 134834912
(s)-(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanethiol
CID 177896084
2-Methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-thiol
CID 15410528

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylidenecyclohexyl)ethanethiol?
The IUPAC name of 1-(4-methylidenecyclohexyl)ethanethiol (CID 123606657) is 1-(4-methylidenecyclohexyl)ethanethiol.
What is the SMILES notation for 1-(4-methylidenecyclohexyl)ethanethiol?
The canonical SMILES for 1-(4-methylidenecyclohexyl)ethanethiol is C=C1CCC(C(C)S)CC1.
What is the InChIKey of 1-(4-methylidenecyclohexyl)ethanethiol?
The InChIKey is AERVMDGVJQQELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-7-3-5-9(6-4-7)8(2)10/h8-10H,1,3-6H2,2H3.
What are the key properties of 1-(4-methylidenecyclohexyl)ethanethiol?
1-(4-methylidenecyclohexyl)ethanethiol has a molecular weight of 156.29 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylidenecyclohexyl)ethanethiol is sourced from PubChem (CID 123606657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).