1-(thian-4-yl)propan-1-one

C8H14OS — CID 82596083

IUPAC1-(thian-4-yl)propan-1-one
SMILESCCC(=O)C1CCSCC1
InChIInChI=1S/C8H14OS/c1-2-8(9)7-3-5-10-6-4-7/h7H,2-6H2,1H3
InChIKeyGVUFPGHDCYNCDU-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.11
Rot. Bonds2

About 1-(thian-4-yl)propan-1-one

1-(thian-4-yl)propan-1-one (PubChem CID 82596083) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 1-(thian-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(thian-4-yl)propan-1-one
PubChem CID82596083
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name1-(thian-4-yl)propan-1-one
SMILESCCC(=O)C1CCSCC1
InChIInChI=1S/C8H14OS/c1-2-8(9)7-3-5-10-6-4-7/h7H,2-6H2,1H3
InChIKeyGVUFPGHDCYNCDU-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(thian-4-yl)propan-1-one?
The IUPAC name of 1-(thian-4-yl)propan-1-one (CID 82596083) is 1-(thian-4-yl)propan-1-one.
What is the SMILES notation for 1-(thian-4-yl)propan-1-one?
The canonical SMILES for 1-(thian-4-yl)propan-1-one is CCC(=O)C1CCSCC1.
What is the InChIKey of 1-(thian-4-yl)propan-1-one?
The InChIKey is GVUFPGHDCYNCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-2-8(9)7-3-5-10-6-4-7/h7H,2-6H2,1H3.
What are the key properties of 1-(thian-4-yl)propan-1-one?
1-(thian-4-yl)propan-1-one has a molecular weight of 158.27 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-yl)propan-1-one is sourced from PubChem (CID 82596083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).