3-(sulfanylmethyl)pent-4-ene-2-thione

C6H10S2 — CID 88789430

IUPAC3-(sulfanylmethyl)pent-4-ene-2-thione
SMILESC=CC(CS)C(C)=S
InChIInChI=1S/C6H10S2/c1-3-6(4-7)5(2)8/h3,6-7H,1,4H2,2H3
InChIKeyLJBSCVYUCXDFMT-UHFFFAOYSA-N
MW146.28 g/mol
LogP2.11
Rot. Bonds3

About 3-(sulfanylmethyl)pent-4-ene-2-thione

3-(sulfanylmethyl)pent-4-ene-2-thione (PubChem CID 88789430) has the molecular formula C6H10S2 and a molecular weight of 146.28 g/mol. Its IUPAC name is 3-(sulfanylmethyl)pent-4-ene-2-thione.

Molecular Properties

Compound Name3-(sulfanylmethyl)pent-4-ene-2-thione
PubChem CID88789430
Molecular FormulaC6H10S2
Molecular Weight146.28 g/mol
Exact Mass146.02
IUPAC Name3-(sulfanylmethyl)pent-4-ene-2-thione
SMILESC=CC(CS)C(C)=S
InChIInChI=1S/C6H10S2/c1-3-6(4-7)5(2)8/h3,6-7H,1,4H2,2H3
InChIKeyLJBSCVYUCXDFMT-UHFFFAOYSA-N
XLogP2.11
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(sulfanylmethyl)pent-4-ene-2-thione?
The IUPAC name of 3-(sulfanylmethyl)pent-4-ene-2-thione (CID 88789430) is 3-(sulfanylmethyl)pent-4-ene-2-thione.
What is the SMILES notation for 3-(sulfanylmethyl)pent-4-ene-2-thione?
The canonical SMILES for 3-(sulfanylmethyl)pent-4-ene-2-thione is C=CC(CS)C(C)=S.
What is the InChIKey of 3-(sulfanylmethyl)pent-4-ene-2-thione?
The InChIKey is LJBSCVYUCXDFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S2/c1-3-6(4-7)5(2)8/h3,6-7H,1,4H2,2H3.
What are the key properties of 3-(sulfanylmethyl)pent-4-ene-2-thione?
3-(sulfanylmethyl)pent-4-ene-2-thione has a molecular weight of 146.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfanylmethyl)pent-4-ene-2-thione is sourced from PubChem (CID 88789430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).