2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol

C10H14ClNOS — CID 116868616

IUPAC2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol
SMILESCOc1cc(C)c(C(S)CN)cc1Cl
InChIInChI=1S/C10H14ClNOS/c1-6-3-9(13-2)8(11)4-7(6)10(14)5-12/h3-4,10,14H,5,12H2,1-2H3
InChIKeyDXUAKUQCSIJUTP-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.59
Rot. Bonds3

About 2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol

2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol (PubChem CID 116868616) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is 2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol.

Molecular Properties

Compound Name2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol
PubChem CID116868616
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Name2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol
SMILESCOc1cc(C)c(C(S)CN)cc1Cl
InChIInChI=1S/C10H14ClNOS/c1-6-3-9(13-2)8(11)4-7(6)10(14)5-12/h3-4,10,14H,5,12H2,1-2H3
InChIKeyDXUAKUQCSIJUTP-UHFFFAOYSA-N
XLogP2.59
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284471
1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948716
1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol
CID 116829994
amino-(5-chloro-2-methoxy-4-methylphenyl)methanethiol
CID 116939471
2-(5-chloro-4-methoxy-2-methylphenyl)-2-cyclopentylethanamine
CID 82304977
methyl 2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetate
CID 116856914
methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate
CID 116964394
(1R)-1-(5-chloro-2-methoxy-4-methylphenyl)ethane-1,2-diamine
CID 66517766
2-amino-1-(2,5-dichloro-4-methoxyphenyl)ethanol
CID 82291508
2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde
CID 116939033
2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)-2-methylpropan-1-ol
CID 116836078
2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetonitrile
CID 116851014

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol?
The IUPAC name of 2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol (CID 116868616) is 2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol.
What is the SMILES notation for 2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol?
The canonical SMILES for 2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol is COc1cc(C)c(C(S)CN)cc1Cl.
What is the InChIKey of 2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol?
The InChIKey is DXUAKUQCSIJUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNOS/c1-6-3-9(13-2)8(11)4-7(6)10(14)5-12/h3-4,10,14H,5,12H2,1-2H3.
What are the key properties of 2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol?
2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol has a molecular weight of 231.75 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol is sourced from PubChem (CID 116868616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).