(E)-3-methylhex-4-ene-2-thiol

C7H14S — CID 59956732

IUPAC(E)-3-methylhex-4-ene-2-thiol
SMILESC/C=C/C(C)C(C)S
InChIInChI=1S/C7H14S/c1-4-5-6(2)7(3)8/h4-8H,1-3H3/b5-4+
InChIKeyVWQVQNKVRVNDGW-SNAWJCMRSA-N
MW130.26 g/mol
LogP2.52
Rot. Bonds2

About (E)-3-methylhex-4-ene-2-thiol

(E)-3-methylhex-4-ene-2-thiol (PubChem CID 59956732) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is (E)-3-methylhex-4-ene-2-thiol.

Molecular Properties

Compound Name(E)-3-methylhex-4-ene-2-thiol
PubChem CID59956732
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name(E)-3-methylhex-4-ene-2-thiol
SMILESC/C=C/C(C)C(C)S
InChIInChI=1S/C7H14S/c1-4-5-6(2)7(3)8/h4-8H,1-3H3/b5-4+
InChIKeyVWQVQNKVRVNDGW-SNAWJCMRSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methylhex-4-ene-2-thiol?
The IUPAC name of (E)-3-methylhex-4-ene-2-thiol (CID 59956732) is (E)-3-methylhex-4-ene-2-thiol.
What is the SMILES notation for (E)-3-methylhex-4-ene-2-thiol?
The canonical SMILES for (E)-3-methylhex-4-ene-2-thiol is C/C=C/C(C)C(C)S.
What is the InChIKey of (E)-3-methylhex-4-ene-2-thiol?
The InChIKey is VWQVQNKVRVNDGW-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H14S/c1-4-5-6(2)7(3)8/h4-8H,1-3H3/b5-4+.
What are the key properties of (E)-3-methylhex-4-ene-2-thiol?
(E)-3-methylhex-4-ene-2-thiol has a molecular weight of 130.26 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylhex-4-ene-2-thiol is sourced from PubChem (CID 59956732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).