3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane

C11H16ClNS — CID 176565893

IUPAC3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane
SMILESCC.[H]/N=C(\C)c1c(S)cc(C)cc1Cl
InChIInChI=1S/C9H10ClNS.C2H6/c1-5-3-7(10)9(6(2)11)8(12)4-5;1-2/h3-4,11-12H,1-2H3;1-2H3/b11-6+;
InChIKeyXNLUJCVARDFELO-ICSBZGNSSA-N
MW229.78 g/mol
LogP4.35
Rot. Bonds1

About 3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane

3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane (PubChem CID 176565893) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane.

Molecular Properties

Compound Name3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane
PubChem CID176565893
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane
SMILESCC.[H]/N=C(\C)c1c(S)cc(C)cc1Cl
InChIInChI=1S/C9H10ClNS.C2H6/c1-5-3-7(10)9(6(2)11)8(12)4-5;1-2/h3-4,11-12H,1-2H3;1-2H3/b11-6+;
InChIKeyXNLUJCVARDFELO-ICSBZGNSSA-N
XLogP4.35
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-ethanimidoyl-5-methylbenzenethiol
CID 176565894
N-(3-chloro-2-ethanimidoyl-5-methylphenyl)propanamide
CID 176566314
N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine
CID 176565933
1-(3-bromo-5-methylphenyl)ethanimine
CID 90945555
ethane;2-ethanimidoyl-N-ethyl-3-fluoro-5-methylaniline
CID 176566452
2,6-dichloro-4-methylbenzoyl chloride
CID 15065184
4-bromo-2-chloro-6-ethanimidoyl-N-methylaniline
CID 143308609
4,5-dichloro-2-ethanimidoyl-N-methylaniline;ethane
CID 144540373
N-(3-amino-2-ethanimidoyl-5-methylphenyl)acetamide
CID 176566184
(2,6-dichloro-4-methylphenyl)boronic acid
CID 57497248
ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate
CID 176566890
2-chloro-6-methanimidoyl-4-methylphenol
CID 143431027

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane?
The IUPAC name of 3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane (CID 176565893) is 3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane.
What is the SMILES notation for 3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane?
The canonical SMILES for 3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane is CC.[H]/N=C(\C)c1c(S)cc(C)cc1Cl.
What is the InChIKey of 3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane?
The InChIKey is XNLUJCVARDFELO-ICSBZGNSSA-N. The full InChI is InChI=1S/C9H10ClNS.C2H6/c1-5-3-7(10)9(6(2)11)8(12)4-5;1-2/h3-4,11-12H,1-2H3;1-2H3/b11-6+;.
What are the key properties of 3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane?
3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane has a molecular weight of 229.78 g/mol, XLogP of 4.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane is sourced from PubChem (CID 176565893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).