cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone

C17H20O3S2 — CID 10427144

IUPACcyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone
SMILESO=C(C1=C(Sc2ccccc2)CS(=O)(=O)C1)C1CCCCC1
InChIInChI=1S/C17H20O3S2/c18-17(13-7-3-1-4-8-13)15-11-22(19,20)12-16(15)21-14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2
InChIKeyDEPQAZSCJFUYRJ-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.61
Rot. Bonds4

About cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone

cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone (PubChem CID 10427144) has the molecular formula C17H20O3S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone.

Molecular Properties

Compound Namecyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone
PubChem CID10427144
Molecular FormulaC17H20O3S2
Molecular Weight336.48 g/mol
Exact Mass336.09
IUPAC Namecyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone
SMILESO=C(C1=C(Sc2ccccc2)CS(=O)(=O)C1)C1CCCCC1
InChIInChI=1S/C17H20O3S2/c18-17(13-7-3-1-4-8-13)15-11-22(19,20)12-16(15)21-14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2
InChIKeyDEPQAZSCJFUYRJ-UHFFFAOYSA-N
XLogP3.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone?
The IUPAC name of cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone (CID 10427144) is cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone.
What is the SMILES notation for cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone?
The canonical SMILES for cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone is O=C(C1=C(Sc2ccccc2)CS(=O)(=O)C1)C1CCCCC1.
What is the InChIKey of cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone?
The InChIKey is DEPQAZSCJFUYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S2/c18-17(13-7-3-1-4-8-13)15-11-22(19,20)12-16(15)21-14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2.
What are the key properties of cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone?
cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone has a molecular weight of 336.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone is sourced from PubChem (CID 10427144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).