7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one

C16H22OS2 — CID 12990067

IUPAC7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one
SMILESO=C(CCCCCCC1SCCS1)c1ccccc1
InChIInChI=1S/C16H22OS2/c17-15(14-8-4-3-5-9-14)10-6-1-2-7-11-16-18-12-13-19-16/h3-5,8-9,16H,1-2,6-7,10-13H2
InChIKeyFDUPXMQMMRILPW-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.02
Rot. Bonds8

About 7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one

7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one (PubChem CID 12990067) has the molecular formula C16H22OS2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one.

Molecular Properties

Compound Name7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one
PubChem CID12990067
Molecular FormulaC16H22OS2
Molecular Weight294.48 g/mol
Exact Mass294.11
IUPAC Name7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one
SMILESO=C(CCCCCCC1SCCS1)c1ccccc1
InChIInChI=1S/C16H22OS2/c17-15(14-8-4-3-5-9-14)10-6-1-2-7-11-16-18-12-13-19-16/h3-5,8-9,16H,1-2,6-7,10-13H2
InChIKeyFDUPXMQMMRILPW-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.02
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 7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one?
The IUPAC name of 7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one (CID 12990067) is 7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one.
What is the SMILES notation for 7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one?
The canonical SMILES for 7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one is O=C(CCCCCCC1SCCS1)c1ccccc1.
What is the InChIKey of 7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one?
The InChIKey is FDUPXMQMMRILPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS2/c17-15(14-8-4-3-5-9-14)10-6-1-2-7-11-16-18-12-13-19-16/h3-5,8-9,16H,1-2,6-7,10-13H2.
What are the key properties of 7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one?
7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one has a molecular weight of 294.48 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dithiolan-2-yl)-1-phenylheptan-1-one is sourced from PubChem (CID 12990067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).