(4-methylphenoxy)methanethioic S-acid;hydrochloride

C8H9ClO2S — CID 88842669

IUPAC(4-methylphenoxy)methanethioic S-acid;hydrochloride
SMILESCc1ccc(OC(=O)S)cc1.Cl
InChIInChI=1S/C8H8O2S.ClH/c1-6-2-4-7(5-3-6)10-8(9)11;/h2-5H,1H3,(H,9,11);1H
InChIKeyYJBACXJZISVVBU-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.85
Rot. Bonds1

About (4-methylphenoxy)methanethioic S-acid;hydrochloride

(4-methylphenoxy)methanethioic S-acid;hydrochloride (PubChem CID 88842669) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is (4-methylphenoxy)methanethioic S-acid;hydrochloride.

Molecular Properties

Compound Name(4-methylphenoxy)methanethioic S-acid;hydrochloride
PubChem CID88842669
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name(4-methylphenoxy)methanethioic S-acid;hydrochloride
SMILESCc1ccc(OC(=O)S)cc1.Cl
InChIInChI=1S/C8H8O2S.ClH/c1-6-2-4-7(5-3-6)10-8(9)11;/h2-5H,1H3,(H,9,11);1H
InChIKeyYJBACXJZISVVBU-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
(4-tert-butylphenoxy)methanethioic S-acid
CID 87914194
(4-methylphenyl) acetate;zinc
CID 159589232
(4-methylphenyl) 2-ethylsulfonylacetate
CID 86219817
hydroxy (4-methylphenyl) carbonate
CID 142152558
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
bis(4-methylphenyl) butanedioate
CID 14740597
(4-methylphenyl) methylsulfanylformate
CID 14404355
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
bis(4-methylphenyl) hexanedioate
CID 521615

Frequently Asked Questions

What is the IUPAC name of (4-methylphenoxy)methanethioic S-acid;hydrochloride?
The IUPAC name of (4-methylphenoxy)methanethioic S-acid;hydrochloride (CID 88842669) is (4-methylphenoxy)methanethioic S-acid;hydrochloride.
What is the SMILES notation for (4-methylphenoxy)methanethioic S-acid;hydrochloride?
The canonical SMILES for (4-methylphenoxy)methanethioic S-acid;hydrochloride is Cc1ccc(OC(=O)S)cc1.Cl.
What is the InChIKey of (4-methylphenoxy)methanethioic S-acid;hydrochloride?
The InChIKey is YJBACXJZISVVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S.ClH/c1-6-2-4-7(5-3-6)10-8(9)11;/h2-5H,1H3,(H,9,11);1H.
What are the key properties of (4-methylphenoxy)methanethioic S-acid;hydrochloride?
(4-methylphenoxy)methanethioic S-acid;hydrochloride has a molecular weight of 204.68 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenoxy)methanethioic S-acid;hydrochloride is sourced from PubChem (CID 88842669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).