1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene

C12H10S — CID 163672845

IUPAC1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene
SMILESCC#Cc1cccc(C#CSC)c1
InChIInChI=1S/C12H10S/c1-3-5-11-6-4-7-12(10-11)8-9-13-2/h4,6-7,10H,1-2H3
InChIKeyJEBRYGRDMKNZJC-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.73
Rot. Bonds

About 1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene

1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene (PubChem CID 163672845) has the molecular formula C12H10S and a molecular weight of 186.28 g/mol. Its IUPAC name is 1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene.

Molecular Properties

Compound Name1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene
PubChem CID163672845
Molecular FormulaC12H10S
Molecular Weight186.28 g/mol
Exact Mass186.05
IUPAC Name1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene
SMILESCC#Cc1cccc(C#CSC)c1
InChIInChI=1S/C12H10S/c1-3-5-11-6-4-7-12(10-11)8-9-13-2/h4,6-7,10H,1-2H3
InChIKeyJEBRYGRDMKNZJC-UHFFFAOYSA-N
XLogP2.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2-methylsulfanylethynyl)benzene
CID 145028304
prop-1-ynylbenzene
CID 142310164
1-ethyl-3-prop-1-ynylbenzene
CID 91113772
1-(iodomethyl)-3-prop-1-ynylbenzene
CID 70309665
CID 154694499
CID 154694499
dimethyl-phenyl-[2-(3-prop-1-ynylphenyl)ethynyl]silane
CID 148629996
but-2-yne;bis(prop-1-yne);prop-1-ynylbenzene
CID 167573718
1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene
CID 177106593
1-prop-1-ynyl-3-(trifluoromethoxy)benzene
CID 118288273
N'-hydroxy-3-prop-1-ynylbenzenecarboximidamide
CID 174011706
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
prop-1-yne;prop-1-ynylbenzene;toluene
CID 91009204

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene?
The IUPAC name of 1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene (CID 163672845) is 1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene.
What is the SMILES notation for 1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene?
The canonical SMILES for 1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene is CC#Cc1cccc(C#CSC)c1.
What is the InChIKey of 1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene?
The InChIKey is JEBRYGRDMKNZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S/c1-3-5-11-6-4-7-12(10-11)8-9-13-2/h4,6-7,10H,1-2H3.
What are the key properties of 1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene?
1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene has a molecular weight of 186.28 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene is sourced from PubChem (CID 163672845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).