1-but-3-ynyl-4-ethylsulfanylbenzene

C12H14S — CID 83935869

IUPAC1-but-3-ynyl-4-ethylsulfanylbenzene
SMILESC#CCCc1ccc(SCC)cc1
InChIInChI=1S/C12H14S/c1-3-5-6-11-7-9-12(10-8-11)13-4-2/h1,7-10H,4-6H2,2H3
InChIKeyKLSDUUYVXQXEEU-UHFFFAOYSA-N
MW190.31 g/mol
LogP3.36
Rot. Bonds4

About 1-but-3-ynyl-4-ethylsulfanylbenzene

1-but-3-ynyl-4-ethylsulfanylbenzene (PubChem CID 83935869) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is 1-but-3-ynyl-4-ethylsulfanylbenzene.

Molecular Properties

Compound Name1-but-3-ynyl-4-ethylsulfanylbenzene
PubChem CID83935869
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Name1-but-3-ynyl-4-ethylsulfanylbenzene
SMILESC#CCCc1ccc(SCC)cc1
InChIInChI=1S/C12H14S/c1-3-5-6-11-7-9-12(10-8-11)13-4-2/h1,7-10H,4-6H2,2H3
InChIKeyKLSDUUYVXQXEEU-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-but-3-ynyl-4-ethylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-but-3-ynyl-4-propylbenzene
CID 57182536
1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene
CID 87085267
1-ethylsulfanyl-4-(2-methoxyethyl)benzene
CID 134320195
1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene
CID 83935870
1-but-3-ynyl-4-(4-methylphenyl)benzene
CID 20663125
1-(4-ethylsulfanylphenyl)hex-5-yn-1-amine
CID 106848699
(4-ethylsulfanylphenyl)methanamine
CID 12842467
(4-but-3-ynylphenyl)methanol
CID 23596609
2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
CID 115131259
4-(4-ethylsulfanylphenyl)-2-methylbutan-2-ol
CID 96659553
4-(4-ethylsulfanylphenyl)butan-2-one
CID 96657765
4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile
CID 115231954

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-4-ethylsulfanylbenzene?
The IUPAC name of 1-but-3-ynyl-4-ethylsulfanylbenzene (CID 83935869) is 1-but-3-ynyl-4-ethylsulfanylbenzene.
What is the SMILES notation for 1-but-3-ynyl-4-ethylsulfanylbenzene?
The canonical SMILES for 1-but-3-ynyl-4-ethylsulfanylbenzene is C#CCCc1ccc(SCC)cc1.
What is the InChIKey of 1-but-3-ynyl-4-ethylsulfanylbenzene?
The InChIKey is KLSDUUYVXQXEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S/c1-3-5-6-11-7-9-12(10-8-11)13-4-2/h1,7-10H,4-6H2,2H3.
What are the key properties of 1-but-3-ynyl-4-ethylsulfanylbenzene?
1-but-3-ynyl-4-ethylsulfanylbenzene has a molecular weight of 190.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-4-ethylsulfanylbenzene is sourced from PubChem (CID 83935869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).