2-(phenylsulfanylmethylsulfanyl)oxane

C12H16OS2 — CID 15251861

IUPAC2-(phenylsulfanylmethylsulfanyl)oxane
SMILESc1ccc(SCSC2CCCCO2)cc1
InChIInChI=1S/C12H16OS2/c1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13-12/h1-3,6-7,12H,4-5,8-10H2
InChIKeyMUMLOGNEJVUILA-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.00
Rot. Bonds4

About 2-(phenylsulfanylmethylsulfanyl)oxane

2-(phenylsulfanylmethylsulfanyl)oxane (PubChem CID 15251861) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-(phenylsulfanylmethylsulfanyl)oxane.

Molecular Properties

Compound Name2-(phenylsulfanylmethylsulfanyl)oxane
PubChem CID15251861
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name2-(phenylsulfanylmethylsulfanyl)oxane
SMILESc1ccc(SCSC2CCCCO2)cc1
InChIInChI=1S/C12H16OS2/c1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13-12/h1-3,6-7,12H,4-5,8-10H2
InChIKeyMUMLOGNEJVUILA-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(oxan-2-ylsulfanyl)ethyl-diphenylphosphane
CID 11078042
(1S,2S)-2-[(2S)-oxan-2-yl]sulfanyl-1-phenyl-2-phenylsulfanylethanol
CID 139057999
2-benzyloxepane
CID 14272917
oxan-2-ylmethyl 3-phenylsulfanylpropanoate
CID 78788879
ethane;phenylsulfanylmethylsulfanylbenzene
CID 158144370
2-[(4-phenylphenyl)sulfanylmethyl]oxolane
CID 60518989
benzyl(oxan-2-yl)silane
CID 123526004
oxan-2-yl(phenyl)silane
CID 123640757
(2S)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoic acid
CID 816683
N-cyclopentyloxy-2-phenylsulfanylethanamine
CID 83235558
(2R)-2-amino-3-(oxan-2-ylsulfanyl)propanoic acid
CID 131631691
cyclopropylmethylsulfanylbenzene
CID 579222

Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethylsulfanyl)oxane?
The IUPAC name of 2-(phenylsulfanylmethylsulfanyl)oxane (CID 15251861) is 2-(phenylsulfanylmethylsulfanyl)oxane.
What is the SMILES notation for 2-(phenylsulfanylmethylsulfanyl)oxane?
The canonical SMILES for 2-(phenylsulfanylmethylsulfanyl)oxane is c1ccc(SCSC2CCCCO2)cc1.
What is the InChIKey of 2-(phenylsulfanylmethylsulfanyl)oxane?
The InChIKey is MUMLOGNEJVUILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13-12/h1-3,6-7,12H,4-5,8-10H2.
What are the key properties of 2-(phenylsulfanylmethylsulfanyl)oxane?
2-(phenylsulfanylmethylsulfanyl)oxane has a molecular weight of 240.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethylsulfanyl)oxane is sourced from PubChem (CID 15251861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).