(2R,3S)-3-methylhex-5-ene-2-thiol

C7H14S — CID 153364385

IUPAC(2R,3S)-3-methylhex-5-ene-2-thiol
SMILESC=CC[C@H](C)[C@@H](C)S
InChIInChI=1S/C7H14S/c1-4-5-6(2)7(3)8/h4,6-8H,1,5H2,2-3H3/t6-,7+/m0/s1
InChIKeyLSXNSBUJRSRECJ-NKWVEPMBSA-N
MW130.26 g/mol
LogP2.52
Rot. Bonds3

About (2R,3S)-3-methylhex-5-ene-2-thiol

(2R,3S)-3-methylhex-5-ene-2-thiol (PubChem CID 153364385) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is (2R,3S)-3-methylhex-5-ene-2-thiol.

Molecular Properties

Compound Name(2R,3S)-3-methylhex-5-ene-2-thiol
PubChem CID153364385
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name(2R,3S)-3-methylhex-5-ene-2-thiol
SMILESC=CC[C@H](C)[C@@H](C)S
InChIInChI=1S/C7H14S/c1-4-5-6(2)7(3)8/h4,6-8H,1,5H2,2-3H3/t6-,7+/m0/s1
InChIKeyLSXNSBUJRSRECJ-NKWVEPMBSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.52
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 (2R,3S)-3-methylhex-5-ene-2-thiol 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

Hex-5-ene-2-thiol
CID 12575095
(e)-3-Methyl-1-butene-1-thiol
CID 18671126
3-Methyl-butene-1-thiol
CID 73455828
Hexenethiol
CID 73656334
4-Methylpentenylmercaptan
CID 74054429
(z)-3-Methyl-1-butene-1-thiol
CID 89410530
2-Methyl-3-butene-1-thiol
CID 544256
2-Butyl-4-pentenethiol
CID 129783071
4-Methyl-1-methylsulfanylpent-1-ene
CID 13307684
Hex-5-ene-3-thiol
CID 19820048
(E)-hex-1-ene-1-thiol
CID 19883171
(E)-4-methylpent-1-ene-1-thiol
CID 23471333

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methylhex-5-ene-2-thiol?
The IUPAC name of (2R,3S)-3-methylhex-5-ene-2-thiol (CID 153364385) is (2R,3S)-3-methylhex-5-ene-2-thiol.
What is the SMILES notation for (2R,3S)-3-methylhex-5-ene-2-thiol?
The canonical SMILES for (2R,3S)-3-methylhex-5-ene-2-thiol is C=CC[C@H](C)[C@@H](C)S.
What is the InChIKey of (2R,3S)-3-methylhex-5-ene-2-thiol?
The InChIKey is LSXNSBUJRSRECJ-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H14S/c1-4-5-6(2)7(3)8/h4,6-8H,1,5H2,2-3H3/t6-,7+/m0/s1.
What are the key properties of (2R,3S)-3-methylhex-5-ene-2-thiol?
(2R,3S)-3-methylhex-5-ene-2-thiol has a molecular weight of 130.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methylhex-5-ene-2-thiol is sourced from PubChem (CID 153364385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).