[3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone

C16H22OS — CID 116543418

IUPAC[3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone
SMILESCC(C)Cc1cccc(C(=O)C2CCCCS2)c1
InChIInChI=1S/C16H22OS/c1-12(2)10-13-6-5-7-14(11-13)16(17)15-8-3-4-9-18-15/h5-7,11-12,15H,3-4,8-10H2,1-2H3
InChIKeyDAORBDQSKLZFAS-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.35
Rot. Bonds4

About [3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone

[3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone (PubChem CID 116543418) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is [3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone
PubChem CID116543418
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name[3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone
SMILESCC(C)Cc1cccc(C(=O)C2CCCCS2)c1
InChIInChI=1S/C16H22OS/c1-12(2)10-13-6-5-7-14(11-13)16(17)15-8-3-4-9-18-15/h5-7,11-12,15H,3-4,8-10H2,1-2H3
InChIKeyDAORBDQSKLZFAS-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone?
The IUPAC name of [3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone (CID 116543418) is [3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone.
What is the SMILES notation for [3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone?
The canonical SMILES for [3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone is CC(C)Cc1cccc(C(=O)C2CCCCS2)c1.
What is the InChIKey of [3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone?
The InChIKey is DAORBDQSKLZFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-12(2)10-13-6-5-7-14(11-13)16(17)15-8-3-4-9-18-15/h5-7,11-12,15H,3-4,8-10H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone?
[3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone has a molecular weight of 262.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)phenyl]-(thian-2-yl)methanone is sourced from PubChem (CID 116543418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).