2-but-2-ynylsulfanylethylbenzene

C12H14S — CID 10997826

IUPAC2-but-2-ynylsulfanylethylbenzene
SMILESCC#CCSCCc1ccccc1
InChIInChI=1S/C12H14S/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1H3
InChIKeyIZGNHBBLGLWQAU-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.99
Rot. Bonds4

About 2-but-2-ynylsulfanylethylbenzene

2-but-2-ynylsulfanylethylbenzene (PubChem CID 10997826) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-but-2-ynylsulfanylethylbenzene.

Molecular Properties

Compound Name2-but-2-ynylsulfanylethylbenzene
PubChem CID10997826
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Name2-but-2-ynylsulfanylethylbenzene
SMILESCC#CCSCCc1ccccc1
InChIInChI=1S/C12H14S/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1H3
InChIKeyIZGNHBBLGLWQAU-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylpropylsulfanyl)acetonitrile
CID 82180867
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
benzene;2-phenylethylbenzene
CID 18982764
N-(3-phenylpropyl)pent-3-yn-1-amine
CID 104806351
tetradeca-6,9,12-triynylbenzene
CID 54262000
2-(4,4-dimethylpentylsulfanyl)ethylbenzene
CID 66794425
ethane;methane;2-phenylethylbenzene
CID 158652330
2-(3-methylpentylsulfanyl)ethylbenzene
CID 153445059
hex-4-ynylbenzene
CID 101200272
hafnium;2-phenylethylbenzene
CID 173109801
5-ethylsulfanylpentylbenzene
CID 90738401
4-(2-benzylsulfanylethyl)phenol
CID 160730782

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynylsulfanylethylbenzene?
The IUPAC name of 2-but-2-ynylsulfanylethylbenzene (CID 10997826) is 2-but-2-ynylsulfanylethylbenzene.
What is the SMILES notation for 2-but-2-ynylsulfanylethylbenzene?
The canonical SMILES for 2-but-2-ynylsulfanylethylbenzene is CC#CCSCCc1ccccc1.
What is the InChIKey of 2-but-2-ynylsulfanylethylbenzene?
The InChIKey is IZGNHBBLGLWQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1H3.
What are the key properties of 2-but-2-ynylsulfanylethylbenzene?
2-but-2-ynylsulfanylethylbenzene has a molecular weight of 190.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynylsulfanylethylbenzene is sourced from PubChem (CID 10997826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).