4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide

C16H22O3S2 — CID 100947731

IUPAC4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide
SMILESO=S1OCCCC(C2(Sc3ccccc3)CCCCC2)O1
InChIInChI=1S/C16H22O3S2/c17-21-18-13-7-10-15(19-21)16(11-5-2-6-12-16)20-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2
InChIKeyXWVFHTOCUQJPEU-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.26
Rot. Bonds3

About 4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide

4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide (PubChem CID 100947731) has the molecular formula C16H22O3S2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide.

Molecular Properties

Compound Name4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide
PubChem CID100947731
Molecular FormulaC16H22O3S2
Molecular Weight326.48 g/mol
Exact Mass326.10
IUPAC Name4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide
SMILESO=S1OCCCC(C2(Sc3ccccc3)CCCCC2)O1
InChIInChI=1S/C16H22O3S2/c17-21-18-13-7-10-15(19-21)16(11-5-2-6-12-16)20-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2
InChIKeyXWVFHTOCUQJPEU-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide?
The IUPAC name of 4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide (CID 100947731) is 4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide.
What is the SMILES notation for 4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide?
The canonical SMILES for 4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide is O=S1OCCCC(C2(Sc3ccccc3)CCCCC2)O1.
What is the InChIKey of 4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide?
The InChIKey is XWVFHTOCUQJPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S2/c17-21-18-13-7-10-15(19-21)16(11-5-2-6-12-16)20-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2.
What are the key properties of 4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide?
4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide has a molecular weight of 326.48 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylsulfanylcyclohexyl)-1,3,2-dioxathiepane 2-oxide is sourced from PubChem (CID 100947731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).