N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine

C8H9ClN2O2S — CID 162730848

IUPACN-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine
SMILESCN(C)Sc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9ClN2O2S/c1-10(2)14-6-3-4-7(9)8(5-6)11(12)13/h3-5H,1-2H3
InChIKeyWFCSFPXUOIWPIQ-UHFFFAOYSA-N
MW232.69 g/mol
LogP2.82
Rot. Bonds3

About N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine

N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine (PubChem CID 162730848) has the molecular formula C8H9ClN2O2S and a molecular weight of 232.69 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine
PubChem CID162730848
Molecular FormulaC8H9ClN2O2S
Molecular Weight232.69 g/mol
Exact Mass232.01
IUPAC NameN-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine
SMILESCN(C)Sc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9ClN2O2S/c1-10(2)14-6-3-4-7(9)8(5-6)11(12)13/h3-5H,1-2H3
InChIKeyWFCSFPXUOIWPIQ-UHFFFAOYSA-N
XLogP2.82
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(4-methyl-3-nitrophenyl)sulfanylmethanamine
CID 143565858
1-chloro-4-ethylsulfanyl-2-nitrobenzene
CID 91876502
(4-chloro-3-nitrophenyl)-trifluoroboranuide
CID 56845226
2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
CID 91876949
N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide
CID 31391193
1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170895974
2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine
CID 84748207
2-chloro-5-methylsulfanyl-1,3-dinitrobenzene
CID 21442507
sodium 4-chloro-3-nitrobenzenesulfinate
CID 5169128
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine?
The IUPAC name of N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine (CID 162730848) is N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine is CN(C)Sc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine?
The InChIKey is WFCSFPXUOIWPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S/c1-10(2)14-6-3-4-7(9)8(5-6)11(12)13/h3-5H,1-2H3.
What are the key properties of N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine?
N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine has a molecular weight of 232.69 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine is sourced from PubChem (CID 162730848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).