S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate

C16H15ClO2S2 — CID 14225321

IUPACS-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate
SMILESCOc1ccc(SC(SC(C)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO2S2/c1-11(18)20-16(12-3-5-13(17)6-4-12)21-15-9-7-14(19-2)8-10-15/h3-10,16H,1-2H3
InChIKeyCSJVKBVDWRXILY-UHFFFAOYSA-N
MW338.88 g/mol
LogP5.42
Rot. Bonds5

About S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate

S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate (PubChem CID 14225321) has the molecular formula C16H15ClO2S2 and a molecular weight of 338.88 g/mol. Its IUPAC name is S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate.

Molecular Properties

Compound NameS-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate
PubChem CID14225321
Molecular FormulaC16H15ClO2S2
Molecular Weight338.88 g/mol
Exact Mass338.02
IUPAC NameS-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate
SMILESCOc1ccc(SC(SC(C)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO2S2/c1-11(18)20-16(12-3-5-13(17)6-4-12)21-15-9-7-14(19-2)8-10-15/h3-10,16H,1-2H3
InChIKeyCSJVKBVDWRXILY-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.88
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfanyl-2-(4-methoxyphenyl)ethanamine
CID 55015675
methyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetate
CID 132582668
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one
CID 1183330
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94019240
2-(4-chlorophenyl)sulfanyl-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 46771833
S-(4-methoxyphenyl) (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanethioate
CID 102533786
methyl 2-acetylsulfanyl-2-(4-methoxyphenyl)acetate
CID 10934044
bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate
CID 142461311
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680171
(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one
CID 86318456
4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
CID 2252645
2-bromo-1-(4-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 59486536

Frequently Asked Questions

What is the IUPAC name of S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate?
The IUPAC name of S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate (CID 14225321) is S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate.
What is the SMILES notation for S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate?
The canonical SMILES for S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate is COc1ccc(SC(SC(C)=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate?
The InChIKey is CSJVKBVDWRXILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2S2/c1-11(18)20-16(12-3-5-13(17)6-4-12)21-15-9-7-14(19-2)8-10-15/h3-10,16H,1-2H3.
What are the key properties of S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate?
S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate has a molecular weight of 338.88 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate is sourced from PubChem (CID 14225321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).