methylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium

C10H12NS+ — CID 20716448

IUPACmethylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium
SMILESC#[N+]C(C)Sc1ccc(C)cc1
InChIInChI=1S/C10H12NS/c1-8-4-6-10(7-5-8)12-9(2)11-3/h3-7,9H,1-2H3/q+1
InChIKeyDMDVLPZVKHQATF-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.40
Rot. Bonds2

About methylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium

methylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium (PubChem CID 20716448) has the molecular formula C10H12NS+ and a molecular weight of 178.28 g/mol. Its IUPAC name is methylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium.

Molecular Properties

Compound Namemethylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium
PubChem CID20716448
Molecular FormulaC10H12NS+
Molecular Weight178.28 g/mol
Exact Mass178.07
IUPAC Namemethylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium
SMILESC#[N+]C(C)Sc1ccc(C)cc1
InChIInChI=1S/C10H12NS/c1-8-4-6-10(7-5-8)12-9(2)11-3/h3-7,9H,1-2H3/q+1
InChIKeyDMDVLPZVKHQATF-UHFFFAOYSA-N
XLogP3.40
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Tosylmethyl isocyanide
CID 161915
Captodiame
CID 10240
Benzene, 1-methyl-4-(methylthio)-
CID 69334
Tosylacetonitrile
CID 79776
Mecaptid
CID 168679
4-(Methylthio)benzonitrile
CID 590960
1-Methyl-4-{2-[(4-methylphenyl)thio]ethyl}piperazine hydrochloride
CID 2993447
4-(Ethylthio)toluene
CID 136431
p-Toluenesulphenyl cyanide
CID 1277670
4-(Tert-butylsulfanyl)benzonitrile
CID 14950093
4-(Ethylsulfanyl)benzonitrile
CID 21262891
2-{[4-(Methylsulfanyl)phenyl]methylidene}propanedinitrile
CID 710163

Frequently Asked Questions

What is the IUPAC name of methylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium?
The IUPAC name of methylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium (CID 20716448) is methylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium.
What is the SMILES notation for methylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium?
The canonical SMILES for methylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium is C#[N+]C(C)Sc1ccc(C)cc1.
What is the InChIKey of methylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium?
The InChIKey is DMDVLPZVKHQATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NS/c1-8-4-6-10(7-5-8)12-9(2)11-3/h3-7,9H,1-2H3/q+1.
What are the key properties of methylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium?
methylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium has a molecular weight of 178.28 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylidyne-[1-(4-methylphenyl)sulfanylethyl]azanium is sourced from PubChem (CID 20716448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).