6-phenylsulfanylhexan-2-one

C12H16OS — CID 10465662

IUPAC6-phenylsulfanylhexan-2-one
SMILESCC(=O)CCCCSc1ccccc1
InChIInChI=1S/C12H16OS/c1-11(13)7-5-6-10-14-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3
InChIKeySPSNHEYYGXJWQN-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.54
Rot. Bonds6

About 6-phenylsulfanylhexan-2-one

6-phenylsulfanylhexan-2-one (PubChem CID 10465662) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 6-phenylsulfanylhexan-2-one.

Molecular Properties

Compound Name6-phenylsulfanylhexan-2-one
PubChem CID10465662
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name6-phenylsulfanylhexan-2-one
SMILESCC(=O)CCCCSc1ccccc1
InChIInChI=1S/C12H16OS/c1-11(13)7-5-6-10-14-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3
InChIKeySPSNHEYYGXJWQN-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-phenylsulfanylhexan-2-one?
The IUPAC name of 6-phenylsulfanylhexan-2-one (CID 10465662) is 6-phenylsulfanylhexan-2-one.
What is the SMILES notation for 6-phenylsulfanylhexan-2-one?
The canonical SMILES for 6-phenylsulfanylhexan-2-one is CC(=O)CCCCSc1ccccc1.
What is the InChIKey of 6-phenylsulfanylhexan-2-one?
The InChIKey is SPSNHEYYGXJWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-11(13)7-5-6-10-14-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3.
What are the key properties of 6-phenylsulfanylhexan-2-one?
6-phenylsulfanylhexan-2-one has a molecular weight of 208.33 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylsulfanylhexan-2-one is sourced from PubChem (CID 10465662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).