S-(4-methoxyphenyl) 2-methylsulfonylethanethioate

C10H12O4S2 — CID 86222485

IUPACS-(4-methoxyphenyl) 2-methylsulfonylethanethioate
SMILESCOc1ccc(SC(=O)CS(C)(=O)=O)cc1
InChIInChI=1S/C10H12O4S2/c1-14-8-3-5-9(6-4-8)15-10(11)7-16(2,12)13/h3-6H,7H2,1-2H3
InChIKeyBYTQEEJULVXQHY-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.36
Rot. Bonds4

About S-(4-methoxyphenyl) 2-methylsulfonylethanethioate

S-(4-methoxyphenyl) 2-methylsulfonylethanethioate (PubChem CID 86222485) has the molecular formula C10H12O4S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is S-(4-methoxyphenyl) 2-methylsulfonylethanethioate.

Molecular Properties

Compound NameS-(4-methoxyphenyl) 2-methylsulfonylethanethioate
PubChem CID86222485
Molecular FormulaC10H12O4S2
Molecular Weight260.34 g/mol
Exact Mass260.02
IUPAC NameS-(4-methoxyphenyl) 2-methylsulfonylethanethioate
SMILESCOc1ccc(SC(=O)CS(C)(=O)=O)cc1
InChIInChI=1S/C10H12O4S2/c1-14-8-3-5-9(6-4-8)15-10(11)7-16(2,12)13/h3-6H,7H2,1-2H3
InChIKeyBYTQEEJULVXQHY-UHFFFAOYSA-N
XLogP1.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-(3-methylsulfonylprop-1-en-2-yl)benzene
CID 172676194
1-[(E)-1-chloro-2-(4-methoxyphenyl)sulfonylethenyl]sulfanyl-4-methoxybenzene
CID 134920939
S-(4-methoxyphenyl) 2-aminobenzenecarbothioate
CID 102448989
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 797266
1-(4-methoxyphenyl)-5-methylsulfonylpentan-2-one
CID 63192392
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid
CID 57315982
S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044
S-(4-methylphenyl) N-(4-methoxyphenyl)carbamothioate
CID 56840073
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
CID 82180471

Frequently Asked Questions

What is the IUPAC name of S-(4-methoxyphenyl) 2-methylsulfonylethanethioate?
The IUPAC name of S-(4-methoxyphenyl) 2-methylsulfonylethanethioate (CID 86222485) is S-(4-methoxyphenyl) 2-methylsulfonylethanethioate.
What is the SMILES notation for S-(4-methoxyphenyl) 2-methylsulfonylethanethioate?
The canonical SMILES for S-(4-methoxyphenyl) 2-methylsulfonylethanethioate is COc1ccc(SC(=O)CS(C)(=O)=O)cc1.
What is the InChIKey of S-(4-methoxyphenyl) 2-methylsulfonylethanethioate?
The InChIKey is BYTQEEJULVXQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S2/c1-14-8-3-5-9(6-4-8)15-10(11)7-16(2,12)13/h3-6H,7H2,1-2H3.
What are the key properties of S-(4-methoxyphenyl) 2-methylsulfonylethanethioate?
S-(4-methoxyphenyl) 2-methylsulfonylethanethioate has a molecular weight of 260.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methoxyphenyl) 2-methylsulfonylethanethioate is sourced from PubChem (CID 86222485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).