(4-methoxyphenyl)methoxymethanethioic S-acid

C9H10O3S — CID 139442271

IUPAC(4-methoxyphenyl)methoxymethanethioic S-acid
SMILESCOc1ccc(COC(=O)S)cc1
InChIInChI=1S/C9H10O3S/c1-11-8-4-2-7(3-5-8)6-12-9(10)13/h2-5H,6H2,1H3,(H,10,13)
InChIKeyGSKUWLWXJPKHSQ-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.26
Rot. Bonds3

About (4-methoxyphenyl)methoxymethanethioic S-acid

(4-methoxyphenyl)methoxymethanethioic S-acid (PubChem CID 139442271) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is (4-methoxyphenyl)methoxymethanethioic S-acid.

Molecular Properties

Compound Name(4-methoxyphenyl)methoxymethanethioic S-acid
PubChem CID139442271
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name(4-methoxyphenyl)methoxymethanethioic S-acid
SMILESCOc1ccc(COC(=O)S)cc1
InChIInChI=1S/C9H10O3S/c1-11-8-4-2-7(3-5-8)6-12-9(10)13/h2-5H,6H2,1H3,(H,10,13)
InChIKeyGSKUWLWXJPKHSQ-UHFFFAOYSA-N
XLogP2.26
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxyphenyl)methyl silylformate
CID 123289214
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
CID 61304102
(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate
CID 163433987
(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
[1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid
CID 88836181
1-[[(E)-but-2-en-2-yl]oxymethyl]-4-methoxybenzene
CID 145479406
(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
CID 65217996
[4-[(4-methoxyphenyl)diazenyl]phenyl]methyl carbonochloridate
CID 87506222

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methoxymethanethioic S-acid?
The IUPAC name of (4-methoxyphenyl)methoxymethanethioic S-acid (CID 139442271) is (4-methoxyphenyl)methoxymethanethioic S-acid.
What is the SMILES notation for (4-methoxyphenyl)methoxymethanethioic S-acid?
The canonical SMILES for (4-methoxyphenyl)methoxymethanethioic S-acid is COc1ccc(COC(=O)S)cc1.
What is the InChIKey of (4-methoxyphenyl)methoxymethanethioic S-acid?
The InChIKey is GSKUWLWXJPKHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-11-8-4-2-7(3-5-8)6-12-9(10)13/h2-5H,6H2,1H3,(H,10,13).
What are the key properties of (4-methoxyphenyl)methoxymethanethioic S-acid?
(4-methoxyphenyl)methoxymethanethioic S-acid has a molecular weight of 198.24 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methoxymethanethioic S-acid is sourced from PubChem (CID 139442271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).