N-(4-chloro-3-methylphenyl)sulfanylmethanamine

C8H10ClNS — CID 117033794

IUPACN-(4-chloro-3-methylphenyl)sulfanylmethanamine
SMILESCNSc1ccc(Cl)c(C)c1
InChIInChI=1S/C8H10ClNS/c1-6-5-7(11-10-2)3-4-8(6)9/h3-5,10H,1-2H3
InChIKeyVNDHVSYAJXQGSC-UHFFFAOYSA-N
MW187.69 g/mol
LogP2.87
Rot. Bonds2

About N-(4-chloro-3-methylphenyl)sulfanylmethanamine

N-(4-chloro-3-methylphenyl)sulfanylmethanamine (PubChem CID 117033794) has the molecular formula C8H10ClNS and a molecular weight of 187.69 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)sulfanylmethanamine.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)sulfanylmethanamine
PubChem CID117033794
Molecular FormulaC8H10ClNS
Molecular Weight187.69 g/mol
Exact Mass187.02
IUPAC NameN-(4-chloro-3-methylphenyl)sulfanylmethanamine
SMILESCNSc1ccc(Cl)c(C)c1
InChIInChI=1S/C8H10ClNS/c1-6-5-7(11-10-2)3-4-8(6)9/h3-5,10H,1-2H3
InChIKeyVNDHVSYAJXQGSC-UHFFFAOYSA-N
XLogP2.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.69
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-hydroxysulfanyl-2-methylbenzene
CID 67557252
(4-chloro-3-methylphenyl) thiocyanate
CID 117033952
methyl 2-(4-chloro-3-methylphenyl)sulfanyl-2-methylpropanoate
CID 117034054
[1-(4-chloro-3-methylphenyl)sulfanylcyclopropyl]methanamine
CID 117034858
CID 58361861
CID 58361861
N-methyl-4-(methylaminosulfanyl)aniline
CID 142535026
2-(4-chloro-3-methylphenyl)sulfanylpyrrolidine
CID 117033017
4-chloro-N,3-dimethylbenzenesulfonamide
CID 50876568
dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate
CID 94697757
[3-(4-chloro-3-methylphenyl)sulfanyloxetan-3-yl]methanol
CID 117035262
CID 67130957
CID 67130957
4-[4-(4-chloro-3-methylphenyl)sulfanylphenyl]-1H-1,2,4-triazole-5-thione
CID 142581044

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)sulfanylmethanamine?
The IUPAC name of N-(4-chloro-3-methylphenyl)sulfanylmethanamine (CID 117033794) is N-(4-chloro-3-methylphenyl)sulfanylmethanamine.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)sulfanylmethanamine?
The canonical SMILES for N-(4-chloro-3-methylphenyl)sulfanylmethanamine is CNSc1ccc(Cl)c(C)c1.
What is the InChIKey of N-(4-chloro-3-methylphenyl)sulfanylmethanamine?
The InChIKey is VNDHVSYAJXQGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNS/c1-6-5-7(11-10-2)3-4-8(6)9/h3-5,10H,1-2H3.
What are the key properties of N-(4-chloro-3-methylphenyl)sulfanylmethanamine?
N-(4-chloro-3-methylphenyl)sulfanylmethanamine has a molecular weight of 187.69 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylphenyl)sulfanylmethanamine is sourced from PubChem (CID 117033794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).