(E)-3-methylpent-2-ene-1-thiol

C6H11S- — CID 163201211

IUPAC(E)-3-methylpent-2-ene-1-thiol
SMILES[CH2-]C/C(C)=C/CS
InChIInChI=1S/C6H11S/c1-3-6(2)4-5-7/h4,7H,1,3,5H2,2H3/q-1/b6-4+
InChIKeyFUSHSBMMZFLCJL-GQCTYLIASA-N
MW115.22 g/mol
LogP2.09
Rot. Bonds2

About (E)-3-methylpent-2-ene-1-thiol

(E)-3-methylpent-2-ene-1-thiol (PubChem CID 163201211) has the molecular formula C6H11S- and a molecular weight of 115.22 g/mol. Its IUPAC name is (E)-3-methylpent-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-3-methylpent-2-ene-1-thiol
PubChem CID163201211
Molecular FormulaC6H11S-
Molecular Weight115.22 g/mol
Exact Mass115.06
IUPAC Name(E)-3-methylpent-2-ene-1-thiol
SMILES[CH2-]C/C(C)=C/CS
InChIInChI=1S/C6H11S/c1-3-6(2)4-5-7/h4,7H,1,3,5H2,2H3/q-1/b6-4+
InChIKeyFUSHSBMMZFLCJL-GQCTYLIASA-N
XLogP2.09
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Thiogeraniol
CID 6365572
3-Methyl-2-butene-1-thiol
CID 146586
3,7-Dimethylocta-2,6-diene-1-thiol
CID 61983
(Z)-3,7-Dimethylocta-2,6-diene-1-thiol
CID 6435868
2-Methyl-1-propenethiol
CID 19883177
5-Methylhex-4-ene-1-thiol
CID 123779789
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
CID 446838
3-Methyl-3-butene-1-thiol
CID 534532
(2E)-2-Methyl-2-butene-1-thiol
CID 5365903
2-Methyl-2-buten-1-thiol
CID 549703
4-Methylpent-3-ene-2-thione
CID 12507107
3,7,11-Trimethyl-2,6,10-dodecatriene-1-thiol
CID 53439773

Frequently Asked Questions

What is the IUPAC name of (E)-3-methylpent-2-ene-1-thiol?
The IUPAC name of (E)-3-methylpent-2-ene-1-thiol (CID 163201211) is (E)-3-methylpent-2-ene-1-thiol.
What is the SMILES notation for (E)-3-methylpent-2-ene-1-thiol?
The canonical SMILES for (E)-3-methylpent-2-ene-1-thiol is [CH2-]C/C(C)=C/CS.
What is the InChIKey of (E)-3-methylpent-2-ene-1-thiol?
The InChIKey is FUSHSBMMZFLCJL-GQCTYLIASA-N. The full InChI is InChI=1S/C6H11S/c1-3-6(2)4-5-7/h4,7H,1,3,5H2,2H3/q-1/b6-4+.
What are the key properties of (E)-3-methylpent-2-ene-1-thiol?
(E)-3-methylpent-2-ene-1-thiol has a molecular weight of 115.22 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylpent-2-ene-1-thiol is sourced from PubChem (CID 163201211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).