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

C17H22O3S — CID 101257215

IUPAC4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one
SMILESO=C1OCCCC(C2(Sc3ccccc3)CCCCC2)O1
InChIInChI=1S/C17H22O3S/c18-16-19-13-7-10-15(20-16)17(11-5-2-6-12-17)21-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2
InChIKeyAWAJKYKGUDXXEK-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.80
Rot. Bonds3

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

4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one (PubChem CID 101257215) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one.

Molecular Properties

Compound Name4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one
PubChem CID101257215
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one
SMILESO=C1OCCCC(C2(Sc3ccccc3)CCCCC2)O1
InChIInChI=1S/C17H22O3S/c18-16-19-13-7-10-15(20-16)17(11-5-2-6-12-17)21-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2
InChIKeyAWAJKYKGUDXXEK-UHFFFAOYSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one?
The IUPAC name of 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one (CID 101257215) is 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one.
What is the SMILES notation for 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one?
The canonical SMILES for 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one is O=C1OCCCC(C2(Sc3ccccc3)CCCCC2)O1.
What is the InChIKey of 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one?
The InChIKey is AWAJKYKGUDXXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c18-16-19-13-7-10-15(20-16)17(11-5-2-6-12-17)21-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2.
What are the key properties of 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one?
4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one has a molecular weight of 306.43 g/mol, XLogP of 4.80, 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-dioxepan-2-one is sourced from PubChem (CID 101257215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).