4-methylpent-3-ene-2-thione

C6H10S — CID 12507107

IUPAC4-methylpent-3-ene-2-thione
SMILESCC(=S)C=C(C)C
InChIInChI=1S/C6H10S/c1-5(2)4-6(3)7/h4H,1-3H3
InChIKeyQQBLERGQKYHIAT-UHFFFAOYSA-N
MW114.21 g/mol
LogP2.34
Rot. Bonds1

About 4-methylpent-3-ene-2-thione

4-methylpent-3-ene-2-thione (PubChem CID 12507107) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is 4-methylpent-3-ene-2-thione.

Molecular Properties

Compound Name4-methylpent-3-ene-2-thione
PubChem CID12507107
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name4-methylpent-3-ene-2-thione
SMILESCC(=S)C=C(C)C
InChIInChI=1S/C6H10S/c1-5(2)4-6(3)7/h4H,1-3H3
InChIKeyQQBLERGQKYHIAT-UHFFFAOYSA-N
XLogP2.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylpent-3-ene-2-thione?
The IUPAC name of 4-methylpent-3-ene-2-thione (CID 12507107) is 4-methylpent-3-ene-2-thione.
What is the SMILES notation for 4-methylpent-3-ene-2-thione?
The canonical SMILES for 4-methylpent-3-ene-2-thione is CC(=S)C=C(C)C.
What is the InChIKey of 4-methylpent-3-ene-2-thione?
The InChIKey is QQBLERGQKYHIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-5(2)4-6(3)7/h4H,1-3H3.
What are the key properties of 4-methylpent-3-ene-2-thione?
4-methylpent-3-ene-2-thione has a molecular weight of 114.21 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-3-ene-2-thione is sourced from PubChem (CID 12507107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).