2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one

C16H23NO3S2 — CID 54586995

IUPAC2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one
SMILESCCCCCN1C(=O)CCSC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H23NO3S2/c1-3-4-5-11-17-15(18)10-12-21-16(17)13-6-8-14(9-7-13)22(2,19)20/h6-9,16H,3-5,10-12H2,1-2H3
InChIKeyVHPQDQVJBTUVDC-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.24
Rot. Bonds6

About 2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one

2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one (PubChem CID 54586995) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one
PubChem CID54586995
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one
SMILESCCCCCN1C(=O)CCSC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H23NO3S2/c1-3-4-5-11-17-15(18)10-12-21-16(17)13-6-8-14(9-7-13)22(2,19)20/h6-9,16H,3-5,10-12H2,1-2H3
InChIKeyVHPQDQVJBTUVDC-UHFFFAOYSA-N
XLogP3.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one (CID 54586995) is 2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one is CCCCCN1C(=O)CCSC1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one?
The InChIKey is VHPQDQVJBTUVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-3-4-5-11-17-15(18)10-12-21-16(17)13-6-8-14(9-7-13)22(2,19)20/h6-9,16H,3-5,10-12H2,1-2H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one?
2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one has a molecular weight of 341.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-pentyl-1,3-thiazinan-4-one is sourced from PubChem (CID 54586995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).