[2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C16H16ClNO2S2 — CID 18950261

IUPAC[2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCSCc1c(SC)ccc(C(=O)c2cnoc2C2CC2)c1Cl
InChIInChI=1S/C16H16ClNO2S2/c1-21-8-12-13(22-2)6-5-10(14(12)17)15(19)11-7-18-20-16(11)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3
InChIKeyOEEQBNZBWJRWHF-UHFFFAOYSA-N
MW353.90 g/mol
LogP5.02
Rot. Bonds6

About [2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 18950261) has the molecular formula C16H16ClNO2S2 and a molecular weight of 353.90 g/mol. Its IUPAC name is [2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID18950261
Molecular FormulaC16H16ClNO2S2
Molecular Weight353.90 g/mol
Exact Mass353.03
IUPAC Name[2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCSCc1c(SC)ccc(C(=O)c2cnoc2C2CC2)c1Cl
InChIInChI=1S/C16H16ClNO2S2/c1-21-8-12-13(22-2)6-5-10(14(12)17)15(19)11-7-18-20-16(11)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3
InChIKeyOEEQBNZBWJRWHF-UHFFFAOYSA-N
XLogP5.02
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.90
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 18950261) is [2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CSCc1c(SC)ccc(C(=O)c2cnoc2C2CC2)c1Cl.
What is the InChIKey of [2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is OEEQBNZBWJRWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S2/c1-21-8-12-13(22-2)6-5-10(14(12)17)15(19)11-7-18-20-16(11)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of [2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 353.90 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 18950261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).