(3,4-dichlorophenyl)-(methylamino)methanethiol

C8H9Cl2NS — CID 116954570

IUPAC(3,4-dichlorophenyl)-(methylamino)methanethiol
SMILESCNC(S)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H9Cl2NS/c1-11-8(12)5-2-3-6(9)7(10)4-5/h2-4,8,11-12H,1H3
InChIKeySLNHOMOXRPIJAY-UHFFFAOYSA-N
MW222.14 g/mol
LogP3.14
Rot. Bonds2

About (3,4-dichlorophenyl)-(methylamino)methanethiol

(3,4-dichlorophenyl)-(methylamino)methanethiol (PubChem CID 116954570) has the molecular formula C8H9Cl2NS and a molecular weight of 222.14 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(methylamino)methanethiol.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(methylamino)methanethiol
PubChem CID116954570
Molecular FormulaC8H9Cl2NS
Molecular Weight222.14 g/mol
Exact Mass220.98
IUPAC Name(3,4-dichlorophenyl)-(methylamino)methanethiol
SMILESCNC(S)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H9Cl2NS/c1-11-8(12)5-2-3-6(9)7(10)4-5/h2-4,8,11-12H,1H3
InChIKeySLNHOMOXRPIJAY-UHFFFAOYSA-N
XLogP3.14
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-N-methylpropan-1-amine
CID 43486460
1-(3,4-dichlorophenyl)-N,N'-dimethylethane-1,2-diamine
CID 116947987
(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 28899008
methylamino-(4-propan-2-ylphenyl)methanethiol
CID 116954450
1-(3,4-dichlorophenyl)-N,3-dimethylbutan-1-amine
CID 43486511
1-(2,6-dichlorophenyl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 43486543
1-(4-chloro-3-fluorophenyl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 107991696
3-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 64814917
1-(3,4-dichlorophenyl)-N-methyl-1-naphthalen-2-ylmethanamine
CID 43486537
1-(3,4-dichlorophenyl)-N,2,2-trimethylpropane-1,3-diamine
CID 116949072
1-(3,4-dichlorophenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948774
1-[(3,4-dichlorophenyl)-(methylamino)methyl]cyclopropan-1-amine
CID 116961270

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(methylamino)methanethiol?
The IUPAC name of (3,4-dichlorophenyl)-(methylamino)methanethiol (CID 116954570) is (3,4-dichlorophenyl)-(methylamino)methanethiol.
What is the SMILES notation for (3,4-dichlorophenyl)-(methylamino)methanethiol?
The canonical SMILES for (3,4-dichlorophenyl)-(methylamino)methanethiol is CNC(S)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)-(methylamino)methanethiol?
The InChIKey is SLNHOMOXRPIJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2NS/c1-11-8(12)5-2-3-6(9)7(10)4-5/h2-4,8,11-12H,1H3.
What are the key properties of (3,4-dichlorophenyl)-(methylamino)methanethiol?
(3,4-dichlorophenyl)-(methylamino)methanethiol has a molecular weight of 222.14 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-(methylamino)methanethiol is sourced from PubChem (CID 116954570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).