5-chloro-2-ethoxybenzenethiol

C8H9ClOS — CID 91656523

IUPAC5-chloro-2-ethoxybenzenethiol
SMILESCCOc1ccc(Cl)cc1S
InChIInChI=1S/C8H9ClOS/c1-2-10-7-4-3-6(9)5-8(7)11/h3-5,11H,2H2,1H3
InChIKeyXJYTVLVGIXMLIZ-UHFFFAOYSA-N
MW188.68 g/mol
LogP3.03
Rot. Bonds2

About 5-chloro-2-ethoxybenzenethiol

5-chloro-2-ethoxybenzenethiol (PubChem CID 91656523) has the molecular formula C8H9ClOS and a molecular weight of 188.68 g/mol. Its IUPAC name is 5-chloro-2-ethoxybenzenethiol.

Molecular Properties

Compound Name5-chloro-2-ethoxybenzenethiol
PubChem CID91656523
Molecular FormulaC8H9ClOS
Molecular Weight188.68 g/mol
Exact Mass188.01
IUPAC Name5-chloro-2-ethoxybenzenethiol
SMILESCCOc1ccc(Cl)cc1S
InChIInChI=1S/C8H9ClOS/c1-2-10-7-4-3-6(9)5-8(7)11/h3-5,11H,2H2,1H3
InChIKeyXJYTVLVGIXMLIZ-UHFFFAOYSA-N
XLogP3.03
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.68
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 68632303
CID 68632303
4-chloro-1-ethoxy-2-ethynylbenzene
CID 118337292
4-ethoxy-3-sulfanylbenzonitrile
CID 91874360
4-chloro-2-ethoxy-1-isocyanobenzene
CID 123227170
2,4-dichloro-1-ethoxybenzene;formic acid
CID 145046183
4-chloro-1-ethoxy-2-prop-2-enylbenzene
CID 91657308
3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol
CID 83933217
1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641869
(4-chloro-2-ethoxyphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane
CID 158742108
2-(5-chloro-2-ethoxyphenyl)-N-methylethanamine
CID 82550128
4-chloro-2-ethoxybenzonitrile
CID 22721189
5-chloro-2-(difluoromethoxy)benzenethiol
CID 130775302

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethoxybenzenethiol?
The IUPAC name of 5-chloro-2-ethoxybenzenethiol (CID 91656523) is 5-chloro-2-ethoxybenzenethiol.
What is the SMILES notation for 5-chloro-2-ethoxybenzenethiol?
The canonical SMILES for 5-chloro-2-ethoxybenzenethiol is CCOc1ccc(Cl)cc1S.
What is the InChIKey of 5-chloro-2-ethoxybenzenethiol?
The InChIKey is XJYTVLVGIXMLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClOS/c1-2-10-7-4-3-6(9)5-8(7)11/h3-5,11H,2H2,1H3.
What are the key properties of 5-chloro-2-ethoxybenzenethiol?
5-chloro-2-ethoxybenzenethiol has a molecular weight of 188.68 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethoxybenzenethiol is sourced from PubChem (CID 91656523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).