1-phenylbut-3-ene-1-thione

C10H10S — CID 23072627

IUPAC1-phenylbut-3-ene-1-thione
SMILESC=CCC(=S)c1ccccc1
InChIInChI=1S/C10H10S/c1-2-6-10(11)9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
InChIKeyIEEHFQAZSKDCFO-UHFFFAOYSA-N
MW162.26 g/mol
LogP2.98
Rot. Bonds3

About 1-phenylbut-3-ene-1-thione

1-phenylbut-3-ene-1-thione (PubChem CID 23072627) has the molecular formula C10H10S and a molecular weight of 162.26 g/mol. Its IUPAC name is 1-phenylbut-3-ene-1-thione.

Molecular Properties

Compound Name1-phenylbut-3-ene-1-thione
PubChem CID23072627
Molecular FormulaC10H10S
Molecular Weight162.26 g/mol
Exact Mass162.05
IUPAC Name1-phenylbut-3-ene-1-thione
SMILESC=CCC(=S)c1ccccc1
InChIInChI=1S/C10H10S/c1-2-6-10(11)9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
InChIKeyIEEHFQAZSKDCFO-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

diphenylmethanone;1-phenylbut-3-en-1-one
CID 122640182
1,3-diphenylpropane-1,3-dithione
CID 23346868
magnesium;1-phenylbut-3-enylideneazanide;chloride
CID 10013141
3-phenyl-N-(3-phenylhexa-2,5-dienyl)hexa-2,5-dien-1-amine
CID 130400295
N,1-diphenylbut-3-en-1-imine
CID 12676193
[(1Z)-2-bromo-1-chloropenta-1,4-dienyl]benzene
CID 125477290
azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione
CID 70188941
2,4-dioxo-4-phenyl-N-prop-2-enylbutanamide
CID 24834538
N-hydroperoxy-1-phenylbut-3-en-1-imine
CID 87907141
(2E)-2-methyl-3-phenylhexa-2,5-dien-1-ol
CID 16751532
2-phenylprop-1-enyl but-3-enoate
CID 174681900
1-hexa-2,5-dien-3-yl-4-phenylbenzene
CID 173362855

Frequently Asked Questions

What is the IUPAC name of 1-phenylbut-3-ene-1-thione?
The IUPAC name of 1-phenylbut-3-ene-1-thione (CID 23072627) is 1-phenylbut-3-ene-1-thione.
What is the SMILES notation for 1-phenylbut-3-ene-1-thione?
The canonical SMILES for 1-phenylbut-3-ene-1-thione is C=CCC(=S)c1ccccc1.
What is the InChIKey of 1-phenylbut-3-ene-1-thione?
The InChIKey is IEEHFQAZSKDCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S/c1-2-6-10(11)9-7-4-3-5-8-9/h2-5,7-8H,1,6H2.
What are the key properties of 1-phenylbut-3-ene-1-thione?
1-phenylbut-3-ene-1-thione has a molecular weight of 162.26 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbut-3-ene-1-thione is sourced from PubChem (CID 23072627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).