4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol

C12H10ClNOS — CID 143781216

IUPAC4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol
SMILES[H]/N=C(\C)c1ccc(-c2cc(S)ccc2Cl)o1
InChIInChI=1S/C12H10ClNOS/c1-7(14)11-4-5-12(15-11)9-6-8(16)2-3-10(9)13/h2-6,14,16H,1H3/b14-7+
InChIKeyKQUTZYZVNMYJEP-VGOFMYFVSA-N
MW251.74 g/mol
LogP4.28
Rot. Bonds2

About 4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol

4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol (PubChem CID 143781216) has the molecular formula C12H10ClNOS and a molecular weight of 251.74 g/mol. Its IUPAC name is 4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol.

Molecular Properties

Compound Name4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol
PubChem CID143781216
Molecular FormulaC12H10ClNOS
Molecular Weight251.74 g/mol
Exact Mass251.02
IUPAC Name4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol
SMILES[H]/N=C(\C)c1ccc(-c2cc(S)ccc2Cl)o1
InChIInChI=1S/C12H10ClNOS/c1-7(14)11-4-5-12(15-11)9-6-8(16)2-3-10(9)13/h2-6,14,16H,1H3/b14-7+
InChIKeyKQUTZYZVNMYJEP-VGOFMYFVSA-N
XLogP4.28
TPSA36.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol?
The IUPAC name of 4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol (CID 143781216) is 4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol.
What is the SMILES notation for 4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol?
The canonical SMILES for 4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol is [H]/N=C(\C)c1ccc(-c2cc(S)ccc2Cl)o1.
What is the InChIKey of 4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol?
The InChIKey is KQUTZYZVNMYJEP-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H10ClNOS/c1-7(14)11-4-5-12(15-11)9-6-8(16)2-3-10(9)13/h2-6,14,16H,1H3/b14-7+.
What are the key properties of 4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol?
4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol has a molecular weight of 251.74 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol is sourced from PubChem (CID 143781216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).