1-methylsulfanyl-2-prop-2-ynylbenzene

C10H10S — CID 19849500

IUPAC1-methylsulfanyl-2-prop-2-ynylbenzene
SMILESC#CCc1ccccc1SC
InChIInChI=1S/C10H10S/c1-3-6-9-7-4-5-8-10(9)11-2/h1,4-5,7-8H,6H2,2H3
InChIKeyVSCNWPFWHVQRIY-UHFFFAOYSA-N
MW162.26 g/mol
LogP2.58
Rot. Bonds2

About 1-methylsulfanyl-2-prop-2-ynylbenzene

1-methylsulfanyl-2-prop-2-ynylbenzene (PubChem CID 19849500) has the molecular formula C10H10S and a molecular weight of 162.26 g/mol. Its IUPAC name is 1-methylsulfanyl-2-prop-2-ynylbenzene.

Molecular Properties

Compound Name1-methylsulfanyl-2-prop-2-ynylbenzene
PubChem CID19849500
Molecular FormulaC10H10S
Molecular Weight162.26 g/mol
Exact Mass162.05
IUPAC Name1-methylsulfanyl-2-prop-2-ynylbenzene
SMILESC#CCc1ccccc1SC
InChIInChI=1S/C10H10S/c1-3-6-9-7-4-5-8-10(9)11-2/h1,4-5,7-8H,6H2,2H3
InChIKeyVSCNWPFWHVQRIY-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 52.58
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 1-methylsulfanyl-2-prop-2-ynylbenzene?
The IUPAC name of 1-methylsulfanyl-2-prop-2-ynylbenzene (CID 19849500) is 1-methylsulfanyl-2-prop-2-ynylbenzene.
What is the SMILES notation for 1-methylsulfanyl-2-prop-2-ynylbenzene?
The canonical SMILES for 1-methylsulfanyl-2-prop-2-ynylbenzene is C#CCc1ccccc1SC.
What is the InChIKey of 1-methylsulfanyl-2-prop-2-ynylbenzene?
The InChIKey is VSCNWPFWHVQRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S/c1-3-6-9-7-4-5-8-10(9)11-2/h1,4-5,7-8H,6H2,2H3.
What are the key properties of 1-methylsulfanyl-2-prop-2-ynylbenzene?
1-methylsulfanyl-2-prop-2-ynylbenzene has a molecular weight of 162.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-2-prop-2-ynylbenzene is sourced from PubChem (CID 19849500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).