4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one

C16H20O3S — CID 11335332

IUPAC4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one
SMILESO=C1OCCC(C2(Sc3ccccc3)CCCCC2)O1
InChIInChI=1S/C16H20O3S/c17-15-18-12-9-14(19-15)16(10-5-2-6-11-16)20-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2
InChIKeyZDQXWRIJSIWSSE-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.41
Rot. Bonds3

About 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one

4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one (PubChem CID 11335332) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one
PubChem CID11335332
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one
SMILESO=C1OCCC(C2(Sc3ccccc3)CCCCC2)O1
InChIInChI=1S/C16H20O3S/c17-15-18-12-9-14(19-15)16(10-5-2-6-11-16)20-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2
InChIKeyZDQXWRIJSIWSSE-UHFFFAOYSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(1-Phenylsulfanylcyclohexyl)oxane
CID 21629718
4-(1-Phenylsulfanylcyclohexyl)-1,3-dioxolan-2-one
CID 11425929
5,5-Dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one
CID 101257214
4-(1-Phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one
CID 101257215
4-(1-Phenylsulfanylcyclohexyl)-1,3-dioxol-2-one
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Ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate
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Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one?
The IUPAC name of 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one (CID 11335332) is 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one.
What is the SMILES notation for 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one?
The canonical SMILES for 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one is O=C1OCCC(C2(Sc3ccccc3)CCCCC2)O1.
What is the InChIKey of 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one?
The InChIKey is ZDQXWRIJSIWSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c17-15-18-12-9-14(19-15)16(10-5-2-6-11-16)20-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2.
What are the key properties of 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one?
4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one has a molecular weight of 292.40 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one is sourced from PubChem (CID 11335332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).