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

C9H16OS — CID 82411757

IUPAC2-methyl-1-(thian-4-yl)propan-1-one
SMILESCC(C)C(=O)C1CCSCC1
InChIInChI=1S/C9H16OS/c1-7(2)9(10)8-3-5-11-6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyCWEHHVDHOFBSRB-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.35
Rot. Bonds2

About 2-methyl-1-(thian-4-yl)propan-1-one

2-methyl-1-(thian-4-yl)propan-1-one (PubChem CID 82411757) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-methyl-1-(thian-4-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(thian-4-yl)propan-1-one
PubChem CID82411757
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-methyl-1-(thian-4-yl)propan-1-one
SMILESCC(C)C(=O)C1CCSCC1
InChIInChI=1S/C9H16OS/c1-7(2)9(10)8-3-5-11-6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyCWEHHVDHOFBSRB-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(thian-4-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(thian-4-yl)propan-1-one (CID 82411757) is 2-methyl-1-(thian-4-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(thian-4-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(thian-4-yl)propan-1-one is CC(C)C(=O)C1CCSCC1.
What is the InChIKey of 2-methyl-1-(thian-4-yl)propan-1-one?
The InChIKey is CWEHHVDHOFBSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-7(2)9(10)8-3-5-11-6-4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methyl-1-(thian-4-yl)propan-1-one?
2-methyl-1-(thian-4-yl)propan-1-one has a molecular weight of 172.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(thian-4-yl)propan-1-one is sourced from PubChem (CID 82411757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).