2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol

C15H28S — CID 171109146

IUPAC2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol
SMILESC=C(CCCC(C)C)CC[C@H]1C[C@@H]1CCS
InChIInChI=1S/C15H28S/c1-12(2)5-4-6-13(3)7-8-14-11-15(14)9-10-16/h12,14-16H,3-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyOSHLRASUCKHSOG-GJZGRUSLSA-N
MW240.46 g/mol
LogP5.11
Rot. Bonds9

About 2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol

2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol (PubChem CID 171109146) has the molecular formula C15H28S and a molecular weight of 240.46 g/mol. Its IUPAC name is 2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol.

Molecular Properties

Compound Name2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol
PubChem CID171109146
Molecular FormulaC15H28S
Molecular Weight240.46 g/mol
Exact Mass240.19
IUPAC Name2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol
SMILESC=C(CCCC(C)C)CC[C@H]1C[C@@H]1CCS
InChIInChI=1S/C15H28S/c1-12(2)5-4-6-13(3)7-8-14-11-15(14)9-10-16/h12,14-16H,3-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyOSHLRASUCKHSOG-GJZGRUSLSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.46
LogP ≤ 55.11
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'}

Analyze 2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol
CID 171109148
1-(2-Methylenecyclohexyl)butane-1-thiol
CID 11217648
1-Cyclohexyl-3-methyl-3-butene-1-thiol
CID 24973560
3-Ethenyloctane-1-thiol
CID 12400865
2,4-Dimethylhex-1-ene-1-thiol
CID 59877406
2-Ethyl-2-methyl-6-methylidenenonane-1-thiol
CID 89062066
2,9-Dimethyldec-9-ene-1-thiol
CID 89093677
2-[(1R)-2-methylidenecyclooctyl]ethanethiol
CID 89289108
6-Methyl-3-methylideneheptane-1-thiol
CID 89360898
3-Butyl-5-methylhept-2-ene-1-thiol
CID 90726014
1-[1-(2-Methylbut-1-enylsulfanyl)ethyl]-2-propylcyclopropane
CID 90792255

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol?
The IUPAC name of 2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol (CID 171109146) is 2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol.
What is the SMILES notation for 2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol?
The canonical SMILES for 2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol is C=C(CCCC(C)C)CC[C@H]1C[C@@H]1CCS.
What is the InChIKey of 2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol?
The InChIKey is OSHLRASUCKHSOG-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H28S/c1-12(2)5-4-6-13(3)7-8-14-11-15(14)9-10-16/h12,14-16H,3-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol?
2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol has a molecular weight of 240.46 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol is sourced from PubChem (CID 171109146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).