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

C6H12S — CID 87524449

IUPAC(E)-3-methylpent-1-ene-1-thiol
SMILESCCC(C)/C=C/S
InChIInChI=1S/C6H12S/c1-3-6(2)4-5-7/h4-7H,3H2,1-2H3/b5-4+
InChIKeyNHHDEARKAGHFTP-SNAWJCMRSA-N
MW116.23 g/mol
LogP2.48
Rot. Bonds2

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

(E)-3-methylpent-1-ene-1-thiol (PubChem CID 87524449) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is (E)-3-methylpent-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-3-methylpent-1-ene-1-thiol
PubChem CID87524449
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name(E)-3-methylpent-1-ene-1-thiol
SMILESCCC(C)/C=C/S
InChIInChI=1S/C6H12S/c1-3-6(2)4-5-7/h4-7H,3H2,1-2H3/b5-4+
InChIKeyNHHDEARKAGHFTP-SNAWJCMRSA-N
XLogP2.48
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methylpent-1-ene-1-thiol?
The IUPAC name of (E)-3-methylpent-1-ene-1-thiol (CID 87524449) is (E)-3-methylpent-1-ene-1-thiol.
What is the SMILES notation for (E)-3-methylpent-1-ene-1-thiol?
The canonical SMILES for (E)-3-methylpent-1-ene-1-thiol is CCC(C)/C=C/S.
What is the InChIKey of (E)-3-methylpent-1-ene-1-thiol?
The InChIKey is NHHDEARKAGHFTP-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H12S/c1-3-6(2)4-5-7/h4-7H,3H2,1-2H3/b5-4+.
What are the key properties of (E)-3-methylpent-1-ene-1-thiol?
(E)-3-methylpent-1-ene-1-thiol has a molecular weight of 116.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylpent-1-ene-1-thiol is sourced from PubChem (CID 87524449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).