4-but-2-ynylsulfanyl-1,2-dimethylbenzene

C12H14S — CID 131154465

IUPAC4-but-2-ynylsulfanyl-1,2-dimethylbenzene
SMILESCC#CCSc1ccc(C)c(C)c1
InChIInChI=1S/C12H14S/c1-4-5-8-13-12-7-6-10(2)11(3)9-12/h6-7,9H,8H2,1-3H3
InChIKeySEOVROXBNNSRET-UHFFFAOYSA-N
MW190.31 g/mol
LogP3.42
Rot. Bonds2

About 4-but-2-ynylsulfanyl-1,2-dimethylbenzene

4-but-2-ynylsulfanyl-1,2-dimethylbenzene (PubChem CID 131154465) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is 4-but-2-ynylsulfanyl-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-but-2-ynylsulfanyl-1,2-dimethylbenzene
PubChem CID131154465
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Name4-but-2-ynylsulfanyl-1,2-dimethylbenzene
SMILESCC#CCSc1ccc(C)c(C)c1
InChIInChI=1S/C12H14S/c1-4-5-8-13-12-7-6-10(2)11(3)9-12/h6-7,9H,8H2,1-3H3
InChIKeySEOVROXBNNSRET-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynylsulfanyl-1,2-dimethylbenzene?
The IUPAC name of 4-but-2-ynylsulfanyl-1,2-dimethylbenzene (CID 131154465) is 4-but-2-ynylsulfanyl-1,2-dimethylbenzene.
What is the SMILES notation for 4-but-2-ynylsulfanyl-1,2-dimethylbenzene?
The canonical SMILES for 4-but-2-ynylsulfanyl-1,2-dimethylbenzene is CC#CCSc1ccc(C)c(C)c1.
What is the InChIKey of 4-but-2-ynylsulfanyl-1,2-dimethylbenzene?
The InChIKey is SEOVROXBNNSRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S/c1-4-5-8-13-12-7-6-10(2)11(3)9-12/h6-7,9H,8H2,1-3H3.
What are the key properties of 4-but-2-ynylsulfanyl-1,2-dimethylbenzene?
4-but-2-ynylsulfanyl-1,2-dimethylbenzene has a molecular weight of 190.31 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynylsulfanyl-1,2-dimethylbenzene is sourced from PubChem (CID 131154465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).