4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane

C17H24O2S — CID 142730667

IUPAC4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane
SMILESc1ccc(SC2(C3CCCOCO3)CCCCC2)cc1
InChIInChI=1S/C17H24O2S/c1-3-8-15(9-4-1)20-17(11-5-2-6-12-17)16-10-7-13-18-14-19-16/h1,3-4,8-9,16H,2,5-7,10-14H2
InChIKeyBPZZXRDDWFRLDB-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.63
Rot. Bonds3

About 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane

4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane (PubChem CID 142730667) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane.

Molecular Properties

Compound Name4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane
PubChem CID142730667
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane
SMILESc1ccc(SC2(C3CCCOCO3)CCCCC2)cc1
InChIInChI=1S/C17H24O2S/c1-3-8-15(9-4-1)20-17(11-5-2-6-12-17)16-10-7-13-18-14-19-16/h1,3-4,8-9,16H,2,5-7,10-14H2
InChIKeyBPZZXRDDWFRLDB-UHFFFAOYSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
2-(1-Phenylsulfanylcyclohexyl)oxolane
CID 11425510
5-(Methoxymethoxy)undec-1-en-2-ylsulfanylbenzene
CID 14172398
4-(1-Ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)butan-1-ol
CID 15456612
2-(1-Phenylsulfanylcyclohexyl)oxirane
CID 15456623
4-(1-Phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide
CID 100947731
4-(1-Phenylsulfanylcyclohexyl)-1,3-dioxan-2-one
CID 11335332
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
CID 141356895
(1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane
CID 10990834

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane?
The IUPAC name of 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane (CID 142730667) is 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane.
What is the SMILES notation for 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane?
The canonical SMILES for 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane is c1ccc(SC2(C3CCCOCO3)CCCCC2)cc1.
What is the InChIKey of 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane?
The InChIKey is BPZZXRDDWFRLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-3-8-15(9-4-1)20-17(11-5-2-6-12-17)16-10-7-13-18-14-19-16/h1,3-4,8-9,16H,2,5-7,10-14H2.
What are the key properties of 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane?
4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane has a molecular weight of 292.44 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylsulfanylcyclohexyl)-1,3-dioxepane is sourced from PubChem (CID 142730667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).