N,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine

C11H13NS — CID 134987350

IUPACN,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine
SMILESCc1ccc(SC#CN(C)C)cc1
InChIInChI=1S/C11H13NS/c1-10-4-6-11(7-5-10)13-9-8-12(2)3/h4-7H,1-3H3
InChIKeyKDJKAZJIHDBGNP-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.57
Rot. Bonds1

About N,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine

N,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine (PubChem CID 134987350) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is N,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine
PubChem CID134987350
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC NameN,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine
SMILESCc1ccc(SC#CN(C)C)cc1
InChIInChI=1S/C11H13NS/c1-10-4-6-11(7-5-10)13-9-8-12(2)3/h4-7H,1-3H3
InChIKeyKDJKAZJIHDBGNP-UHFFFAOYSA-N
XLogP2.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzene, 1-methyl-4-(methylthio)-
CID 69334
N,N-dimethyl-1-[4-(methylsulfanyl)phenyl]propan-2-amine
CID 46882974
4-(Ethylthio)toluene
CID 136431
p-Toluenesulphenyl cyanide
CID 1277670
1-Ethynyl-4-(methylsulfanyl)benzene
CID 6432548
4-(Tert-butylsulfanyl)benzonitrile
CID 14950093
2-{[4-(Methylsulfanyl)phenyl]methylidene}propanedinitrile
CID 710163
2-(4-(Methylthio)phenyl)acetonitrile
CID 2760087
Propyl P-tolyl sulfide
CID 597180
4-(Methylsulfanyl)benzyl methyl sulfide
CID 66920637
(4-Methylthiophenyl)methyl selenocyanate
CID 53375689
4-Ethylthioanisole
CID 2758905

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine?
The IUPAC name of N,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine (CID 134987350) is N,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine.
What is the SMILES notation for N,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine?
The canonical SMILES for N,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine is Cc1ccc(SC#CN(C)C)cc1.
What is the InChIKey of N,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine?
The InChIKey is KDJKAZJIHDBGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-10-4-6-11(7-5-10)13-9-8-12(2)3/h4-7H,1-3H3.
What are the key properties of N,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine?
N,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine has a molecular weight of 191.30 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(4-methylphenyl)sulfanylethynamine is sourced from PubChem (CID 134987350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).