methyl 4-sulfanylbenzoate;hydrochloride

C8H9ClO2S — CID 162200366

IUPACmethyl 4-sulfanylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S)cc1.Cl
InChIInChI=1S/C8H8O2S.ClH/c1-10-8(9)6-2-4-7(11)5-3-6;/h2-5,11H,1H3;1H
InChIKeyZRMQDDSFCIUCIY-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.18
Rot. Bonds1

About methyl 4-sulfanylbenzoate;hydrochloride

methyl 4-sulfanylbenzoate;hydrochloride (PubChem CID 162200366) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is methyl 4-sulfanylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-sulfanylbenzoate;hydrochloride
PubChem CID162200366
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Namemethyl 4-sulfanylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S)cc1.Cl
InChIInChI=1S/C8H8O2S.ClH/c1-10-8(9)6-2-4-7(11)5-3-6;/h2-5,11H,1H3;1H
InChIKeyZRMQDDSFCIUCIY-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.18
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

dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
CID 67391169
CID 67391169
CID 131861804
CID 131861804
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
methyl 4-(2,2-dimethoxyacetyl)benzoate
CID 22033777
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
sodium 4-methoxycarbonylbenzenethiolate
CID 102377874
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546

Frequently Asked Questions

What is the IUPAC name of methyl 4-sulfanylbenzoate;hydrochloride?
The IUPAC name of methyl 4-sulfanylbenzoate;hydrochloride (CID 162200366) is methyl 4-sulfanylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-sulfanylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-sulfanylbenzoate;hydrochloride is COC(=O)c1ccc(S)cc1.Cl.
What is the InChIKey of methyl 4-sulfanylbenzoate;hydrochloride?
The InChIKey is ZRMQDDSFCIUCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S.ClH/c1-10-8(9)6-2-4-7(11)5-3-6;/h2-5,11H,1H3;1H.
What are the key properties of methyl 4-sulfanylbenzoate;hydrochloride?
methyl 4-sulfanylbenzoate;hydrochloride has a molecular weight of 204.68 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-sulfanylbenzoate;hydrochloride is sourced from PubChem (CID 162200366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).