2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol

C12H18ClNOS — CID 116830570

IUPAC2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol
SMILESCOc1c(C)c(C)c(Cl)c(C)c1C(N)CS
InChIInChI=1S/C12H18ClNOS/c1-6-7(2)12(15-4)10(9(14)5-16)8(3)11(6)13/h9,16H,5,14H2,1-4H3
InChIKeyADLWDKDQJIOMCJ-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.20
Rot. Bonds3

About 2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol

2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol (PubChem CID 116830570) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol.

Molecular Properties

Compound Name2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol
PubChem CID116830570
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol
SMILESCOc1c(C)c(C)c(Cl)c(C)c1C(N)CS
InChIInChI=1S/C12H18ClNOS/c1-6-7(2)12(15-4)10(9(14)5-16)8(3)11(6)13/h9,16H,5,14H2,1-4H3
InChIKeyADLWDKDQJIOMCJ-UHFFFAOYSA-N
XLogP3.20
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.20
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-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol
CID 116868707
(2R)-2-amino-2-(3,5-dichloro-2-methoxy-4,6-dimethylphenyl)ethanol
CID 66515838
1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N,N'-dimethylmethanediamine
CID 116954431
azetidin-3-yl-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methanamine
CID 116935416
2-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propan-1-one
CID 116915335
3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one
CID 116915663
2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol
CID 116830511
2-chloro-5-methoxy-3,4,6-trimethylaniline
CID 10655623
N-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]ethanamine
CID 115259388
1-chloro-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932279
2-chloro-1-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethanamine
CID 116937561
N'-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine
CID 115195272

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol?
The IUPAC name of 2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol (CID 116830570) is 2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol.
What is the SMILES notation for 2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol?
The canonical SMILES for 2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol is COc1c(C)c(C)c(Cl)c(C)c1C(N)CS.
What is the InChIKey of 2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol?
The InChIKey is ADLWDKDQJIOMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-6-7(2)12(15-4)10(9(14)5-16)8(3)11(6)13/h9,16H,5,14H2,1-4H3.
What are the key properties of 2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol?
2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol has a molecular weight of 259.80 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol is sourced from PubChem (CID 116830570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).