2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol

C11H16ClNOS — CID 115223816

IUPAC2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol
SMILESCOc1c(C)cc(Cl)cc1N(C)CCS
InChIInChI=1S/C11H16ClNOS/c1-8-6-9(12)7-10(11(8)14-3)13(2)4-5-15/h6-7,15H,4-5H2,1-3H3
InChIKeyLDVLRKWLUSFQAY-UHFFFAOYSA-N
MW245.77 g/mol
LogP3.02
Rot. Bonds4

About 2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol

2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol (PubChem CID 115223816) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol
PubChem CID115223816
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol
SMILESCOc1c(C)cc(Cl)cc1N(C)CCS
InChIInChI=1S/C11H16ClNOS/c1-8-6-9(12)7-10(11(8)14-3)13(2)4-5-15/h6-7,15H,4-5H2,1-3H3
InChIKeyLDVLRKWLUSFQAY-UHFFFAOYSA-N
XLogP3.02
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxy-N,3-dimethylanilino)propan-1-ol
CID 115216751
N'-(5-chloro-2-methoxy-3-methylphenyl)-N'-methylbutane-1,4-diamine
CID 115201119
2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol
CID 115223814
N'-(5-chloro-2-methoxy-3-methylphenyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 115206873
2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol
CID 115223892
(5-chloro-2-methoxy-3-methylphenyl)-methylcarbamothioic S-acid
CID 115169836
2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
CID 115223827
2-N-(5-chloro-2-methoxy-3-methylphenyl)-2-N-methylpropane-1,2-diamine
CID 117039901
3-(3,5-dichloro-2-methoxy-N-methylanilino)propan-1-ol
CID 115216753
N'-(3,5-dichloro-2-methoxyphenyl)-N,N'-dimethylethane-1,2-diamine
CID 96680421
3-amino-N-(5-chloro-2-methoxy-3-methylphenyl)-N-methylpropanamide
CID 82499843
N'-(2-methoxy-3,5-dimethylphenyl)-N,N'-dimethylethane-1,2-diamine
CID 96672556

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol?
The IUPAC name of 2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol (CID 115223816) is 2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol.
What is the SMILES notation for 2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol?
The canonical SMILES for 2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol is COc1c(C)cc(Cl)cc1N(C)CCS.
What is the InChIKey of 2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol?
The InChIKey is LDVLRKWLUSFQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-8-6-9(12)7-10(11(8)14-3)13(2)4-5-15/h6-7,15H,4-5H2,1-3H3.
What are the key properties of 2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol?
2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol has a molecular weight of 245.77 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol is sourced from PubChem (CID 115223816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).