acetylene;(2,4-dimethylphenyl)sulfanylmethanamine

C11H15NS — CID 142030262

IUPACacetylene;(2,4-dimethylphenyl)sulfanylmethanamine
SMILESC#C.Cc1ccc(SCN)c(C)c1
InChIInChI=1S/C9H13NS.C2H2/c1-7-3-4-9(11-6-10)8(2)5-7;1-2/h3-5H,6,10H2,1-2H3;1-2H
InChIKeyKPSIGNYOLZAIDQ-UHFFFAOYSA-N
MW193.31 g/mol
LogP2.56
Rot. Bonds2

About acetylene;(2,4-dimethylphenyl)sulfanylmethanamine

acetylene;(2,4-dimethylphenyl)sulfanylmethanamine (PubChem CID 142030262) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is acetylene;(2,4-dimethylphenyl)sulfanylmethanamine.

Molecular Properties

Compound Nameacetylene;(2,4-dimethylphenyl)sulfanylmethanamine
PubChem CID142030262
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Nameacetylene;(2,4-dimethylphenyl)sulfanylmethanamine
SMILESC#C.Cc1ccc(SCN)c(C)c1
InChIInChI=1S/C9H13NS.C2H2/c1-7-3-4-9(11-6-10)8(2)5-7;1-2/h3-5H,6,10H2,1-2H3;1-2H
InChIKeyKPSIGNYOLZAIDQ-UHFFFAOYSA-N
XLogP2.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-fluoro-2-methylphenyl)sulfanylmethanamine
CID 117032403
2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)benzene
CID 141285232
2-[2-(2,4-dimethylphenyl)sulfanylethyl]aniline
CID 62497268
N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine
CID 117032846
3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol
CID 64900528
6-(2,4-dimethylphenyl)sulfanylhexan-2-amine
CID 64620510
1-(2-chloroprop-2-enylsulfanyl)-2,4-dimethylbenzene
CID 130670153
N-[2-(2,4-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
CID 62583912
1-hydroxysulfanyl-2,4-dimethylbenzene
CID 117033827
3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine
CID 61385958
2-amino-2-(2,4-dimethylphenyl)sulfanylethanol
CID 117034623
2-(2,4-dimethylphenyl)sulfanyl-1-(4-ethylphenyl)ethanamine
CID 64619551

Frequently Asked Questions

What is the IUPAC name of acetylene;(2,4-dimethylphenyl)sulfanylmethanamine?
The IUPAC name of acetylene;(2,4-dimethylphenyl)sulfanylmethanamine (CID 142030262) is acetylene;(2,4-dimethylphenyl)sulfanylmethanamine.
What is the SMILES notation for acetylene;(2,4-dimethylphenyl)sulfanylmethanamine?
The canonical SMILES for acetylene;(2,4-dimethylphenyl)sulfanylmethanamine is C#C.Cc1ccc(SCN)c(C)c1.
What is the InChIKey of acetylene;(2,4-dimethylphenyl)sulfanylmethanamine?
The InChIKey is KPSIGNYOLZAIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.C2H2/c1-7-3-4-9(11-6-10)8(2)5-7;1-2/h3-5H,6,10H2,1-2H3;1-2H.
What are the key properties of acetylene;(2,4-dimethylphenyl)sulfanylmethanamine?
acetylene;(2,4-dimethylphenyl)sulfanylmethanamine has a molecular weight of 193.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2,4-dimethylphenyl)sulfanylmethanamine is sourced from PubChem (CID 142030262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).