(3-chloro-4-ethoxy-N-methylanilino)methanethiol

C10H14ClNOS — CID 115227766

IUPAC(3-chloro-4-ethoxy-N-methylanilino)methanethiol
SMILESCCOc1ccc(N(C)CS)cc1Cl
InChIInChI=1S/C10H14ClNOS/c1-3-13-10-5-4-8(6-9(10)11)12(2)7-14/h4-6,14H,3,7H2,1-2H3
InChIKeyZVIBEQHJBQFRFS-UHFFFAOYSA-N
MW231.75 g/mol
LogP3.06
Rot. Bonds4

About (3-chloro-4-ethoxy-N-methylanilino)methanethiol

(3-chloro-4-ethoxy-N-methylanilino)methanethiol (PubChem CID 115227766) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is (3-chloro-4-ethoxy-N-methylanilino)methanethiol.

Molecular Properties

Compound Name(3-chloro-4-ethoxy-N-methylanilino)methanethiol
PubChem CID115227766
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Name(3-chloro-4-ethoxy-N-methylanilino)methanethiol
SMILESCCOc1ccc(N(C)CS)cc1Cl
InChIInChI=1S/C10H14ClNOS/c1-3-13-10-5-4-8(6-9(10)11)12(2)7-14/h4-6,14H,3,7H2,1-2H3
InChIKeyZVIBEQHJBQFRFS-UHFFFAOYSA-N
XLogP3.06
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 115197783
5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one
CID 115236354
3-(3-chloro-4-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170866526
3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol
CID 115224695
1-bromo-1-(3-chloro-4-ethoxyphenyl)-N,N-dimethylmethanamine
CID 116915052
2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane
CID 116863459
2-(3-chloro-4-ethoxyphenyl)propan-2-ol
CID 116963403
2-chloro-1-ethoxy-4-isocyanobenzene
CID 153308113
3-(3-chloro-4-ethoxyphenyl)-1,1-dimethylurea
CID 19834572
N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 98784191
2-(3-chloro-4-ethoxyphenyl)-N-methylacetohydrazide
CID 116844806
2-(3-chloro-4-ethoxyphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115259026

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-ethoxy-N-methylanilino)methanethiol?
The IUPAC name of (3-chloro-4-ethoxy-N-methylanilino)methanethiol (CID 115227766) is (3-chloro-4-ethoxy-N-methylanilino)methanethiol.
What is the SMILES notation for (3-chloro-4-ethoxy-N-methylanilino)methanethiol?
The canonical SMILES for (3-chloro-4-ethoxy-N-methylanilino)methanethiol is CCOc1ccc(N(C)CS)cc1Cl.
What is the InChIKey of (3-chloro-4-ethoxy-N-methylanilino)methanethiol?
The InChIKey is ZVIBEQHJBQFRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNOS/c1-3-13-10-5-4-8(6-9(10)11)12(2)7-14/h4-6,14H,3,7H2,1-2H3.
What are the key properties of (3-chloro-4-ethoxy-N-methylanilino)methanethiol?
(3-chloro-4-ethoxy-N-methylanilino)methanethiol has a molecular weight of 231.75 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-ethoxy-N-methylanilino)methanethiol is sourced from PubChem (CID 115227766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).