(3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone

C16H22O2S — CID 90329102

IUPAC(3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone
SMILESCCCCSC1(C(=O)c2ccc(C)cc2)CCOC1
InChIInChI=1S/C16H22O2S/c1-3-4-11-19-16(9-10-18-12-16)15(17)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyCRHFXFWSQTXVKY-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.87
Rot. Bonds6

About (3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone

(3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone (PubChem CID 90329102) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is (3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone
PubChem CID90329102
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name(3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone
SMILESCCCCSC1(C(=O)c2ccc(C)cc2)CCOC1
InChIInChI=1S/C16H22O2S/c1-3-4-11-19-16(9-10-18-12-16)15(17)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyCRHFXFWSQTXVKY-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone?
The IUPAC name of (3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone (CID 90329102) is (3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone is CCCCSC1(C(=O)c2ccc(C)cc2)CCOC1.
What is the InChIKey of (3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone?
The InChIKey is CRHFXFWSQTXVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-3-4-11-19-16(9-10-18-12-16)15(17)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of (3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone?
(3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone has a molecular weight of 278.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 90329102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).