1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone

C8H12OS — CID 84650446

IUPAC1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone
SMILESCC(=O)C1C2CCSCC21
InChIInChI=1S/C8H12OS/c1-5(9)8-6-2-3-10-4-7(6)8/h6-8H,2-4H2,1H3
InChIKeyOTXXQTYNTUCZPT-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.57
Rot. Bonds1

About 1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone

1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone (PubChem CID 84650446) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone.

Molecular Properties

Compound Name1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone
PubChem CID84650446
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone
SMILESCC(=O)C1C2CCSCC21
InChIInChI=1S/C8H12OS/c1-5(9)8-6-2-3-10-4-7(6)8/h6-8H,2-4H2,1H3
InChIKeyOTXXQTYNTUCZPT-UHFFFAOYSA-N
XLogP1.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(thian-4-yl)ethanone
CID 18715066
1-(thiolan-3-yl)propan-2-one
CID 82651393
1-(1,3-dithian-4-yl)ethanone
CID 45086225
1,1-difluoro-1-(thiolan-3-yl)propan-2-one
CID 105438720
thiolan-3-ylmethyl acetate
CID 130652151
1-(3-aminothian-4-yl)propan-2-one
CID 115014220
bis(N-methylthiolan-3-amine);oxalic acid
CID 72716278
azane;1-(3,3-dimethyl-6-bicyclo[3.1.0]hexanyl)ethanone
CID 174915848
N-(2-oxopropyl)thiolane-3-carboxamide
CID 64997229
6-(thiolan-3-yl)hexan-2-one
CID 91581378
(2R)-2-amino-N-methyl-N-[(3S)-thiolan-3-yl]propanamide
CID 93279074
1-(3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl)ethanone
CID 178011626

Frequently Asked Questions

What is the IUPAC name of 1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone?
The IUPAC name of 1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone (CID 84650446) is 1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone.
What is the SMILES notation for 1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone?
The canonical SMILES for 1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone is CC(=O)C1C2CCSCC21.
What is the InChIKey of 1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone?
The InChIKey is OTXXQTYNTUCZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-5(9)8-6-2-3-10-4-7(6)8/h6-8H,2-4H2,1H3.
What are the key properties of 1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone?
1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone has a molecular weight of 156.25 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-thiabicyclo[4.1.0]heptan-7-yl)ethanone is sourced from PubChem (CID 84650446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).