2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol

C11H16ClNOS — CID 115224188

IUPAC2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol
SMILESCOc1ccc(Cl)cc1CCNCCS
InChIInChI=1S/C11H16ClNOS/c1-14-11-3-2-10(12)8-9(11)4-5-13-6-7-15/h2-3,8,13,15H,4-7H2,1H3
InChIKeyAKWKSPYRSLIPNR-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.41
Rot. Bonds6

About 2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol

2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol (PubChem CID 115224188) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol
PubChem CID115224188
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol
SMILESCOc1ccc(Cl)cc1CCNCCS
InChIInChI=1S/C11H16ClNOS/c1-14-11-3-2-10(12)8-9(11)4-5-13-6-7-15/h2-3,8,13,15H,4-7H2,1H3
InChIKeyAKWKSPYRSLIPNR-UHFFFAOYSA-N
XLogP2.41
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-2-(5-chloro-2-methoxyphenyl)ethanamine
CID 115215017
2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol
CID 115224182
1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine
CID 115199496
2-[2-(4-methoxy-2,3-dimethylphenyl)ethylamino]ethanethiol
CID 115224240
2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol
CID 115224241
2-(5-chloro-2-methoxyphenyl)ethylcarbamic acid
CID 115171089
3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 139017041
6-(5-chloro-2-methoxyphenyl)-N-ethylhexan-1-amine
CID 104544671
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine
CID 62315529
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632586

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol?
The IUPAC name of 2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol (CID 115224188) is 2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol.
What is the SMILES notation for 2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol?
The canonical SMILES for 2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol is COc1ccc(Cl)cc1CCNCCS.
What is the InChIKey of 2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol?
The InChIKey is AKWKSPYRSLIPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-14-11-3-2-10(12)8-9(11)4-5-13-6-7-15/h2-3,8,13,15H,4-7H2,1H3.
What are the key properties of 2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol?
2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol has a molecular weight of 245.77 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol is sourced from PubChem (CID 115224188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).