amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol

C9H12ClNOS — CID 116939486

IUPACamino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol
SMILESCOc1c(C)cc(Cl)cc1C(N)S
InChIInChI=1S/C9H12ClNOS/c1-5-3-6(10)4-7(9(11)13)8(5)12-2/h3-4,9,13H,11H2,1-2H3
InChIKeyBDYAXSYZXHLUKD-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.54
Rot. Bonds2

About amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol

amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol (PubChem CID 116939486) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol.

Molecular Properties

Compound Nameamino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol
PubChem CID116939486
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Nameamino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol
SMILESCOc1c(C)cc(Cl)cc1C(N)S
InChIInChI=1S/C9H12ClNOS/c1-5-3-6(10)4-7(9(11)13)8(5)12-2/h3-4,9,13H,11H2,1-2H3
InChIKeyBDYAXSYZXHLUKD-UHFFFAOYSA-N
XLogP2.54
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(5-chloro-2-methoxy-3-methylphenyl)-hydrazinylmethanamine
CID 116947459
2-amino-2-(5-chloro-2-methoxy-3-methylphenyl)acetohydrazide
CID 116848462
3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid
CID 82293511
2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol
CID 116866596
amino-(5-chloro-2-methoxy-4-methylphenyl)methanethiol
CID 116939471
amino-(2-methoxy-4,5-dimethylphenyl)methanethiol
CID 116939456
2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol
CID 116830511
5-(5-chloro-2-methoxy-3-methylphenyl)pentan-2-amine
CID 116925047
2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile
CID 116960565
5-(5-chloro-2-methoxy-3-methylphenyl)hexanoic acid
CID 112512992
5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline
CID 115262707
O-[(5-chloro-2-methoxy-3-methylphenyl)methyl]hydroxylamine
CID 83700383

Frequently Asked Questions

What is the IUPAC name of amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol?
The IUPAC name of amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol (CID 116939486) is amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol.
What is the SMILES notation for amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol?
The canonical SMILES for amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol is COc1c(C)cc(Cl)cc1C(N)S.
What is the InChIKey of amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol?
The InChIKey is BDYAXSYZXHLUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS/c1-5-3-6(10)4-7(9(11)13)8(5)12-2/h3-4,9,13H,11H2,1-2H3.
What are the key properties of amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol?
amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol has a molecular weight of 217.72 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol is sourced from PubChem (CID 116939486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).