2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one

C8H14OS — CID 142011998

IUPAC2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@@H]1CCCS1
InChIInChI=1S/C8H14OS/c1-6(2)8(9)7-4-3-5-10-7/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyXSHZQXJWOSTLQK-ZETCQYMHSA-N
MW158.27 g/mol
LogP2.11
Rot. Bonds2

About 2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one

2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one (PubChem CID 142011998) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one
PubChem CID142011998
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@@H]1CCCS1
InChIInChI=1S/C8H14OS/c1-6(2)8(9)7-4-3-5-10-7/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyXSHZQXJWOSTLQK-ZETCQYMHSA-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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Related Compounds

2-amino-1-(thiolan-2-yl)propan-1-one
CID 115012507
2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one
CID 104519789
2-amino-1-(thian-2-yl)propan-1-one
CID 115014219
2-methyl-1-(thian-2-yl)pentan-1-one
CID 80596492
2-fluoro-1-(thian-2-yl)butane-1,3-dione
CID 151070272
methyl 2-(thiolane-2-carbonyl)butanoate
CID 80638225
N-(1-hydroxypropan-2-yl)-N-methylthiolane-2-carboxamide
CID 115765107
3-ethyl-1-(thiolan-2-yl)pentan-1-one
CID 82920307
N-tert-butylthiolane-2-carboxamide
CID 64590756
N,N-diethylthiolane-2-carboxamide
CID 64592668
N-(3-chlorobutyl)thiolane-2-carboxamide
CID 114302010
3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid
CID 80594011

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one (CID 142011998) is 2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one is CC(C)C(=O)[C@@H]1CCCS1.
What is the InChIKey of 2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one?
The InChIKey is XSHZQXJWOSTLQK-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14OS/c1-6(2)8(9)7-4-3-5-10-7/h6-7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of 2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one?
2-methyl-1-[(2S)-thiolan-2-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 2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one is sourced from PubChem (CID 142011998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).