1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone

C9H12OS — CID 134925570

IUPAC1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone
SMILESCC(=O)[C@@]1(C)S[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H12OS/c1-6(10)9(2)7-3-4-8(5-7)11-9/h3-4,7-8H,5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyZIGIUGLWZQRBQK-HRDYMLBCSA-N
MW168.26 g/mol
LogP2.03
Rot. Bonds1

About 1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone

1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone (PubChem CID 134925570) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone
PubChem CID134925570
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone
SMILESCC(=O)[C@@]1(C)S[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H12OS/c1-6(10)9(2)7-3-4-8(5-7)11-9/h3-4,7-8H,5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyZIGIUGLWZQRBQK-HRDYMLBCSA-N
XLogP2.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone with MolForge

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Related Compounds

Spiro[1,3-dithiolane-2,7'-bicyclo[3.2.0]hept-2-ene]-6'-one
CID 12592404
(3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 11105760
(5S)-1-thiaspiro[4.4]non-3-en-9-one
CID 11116273
3a,4,5,7a-tetrahydro-3H-1-benzothiophen-2-one
CID 13568625
1-[(1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone
CID 13615969
(2R,3S,6S)-3,6-dimethyl-2-[(E)-pent-1-enyl]thian-4-one
CID 101576911
3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one
CID 134863553
(2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one
CID 134965277
1-[(1R,3R,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone
CID 134986367
(7Z)-11-methyl-1-thiacyclotetradec-7-ene-2,13-dione
CID 176423500
(Bicyclo[3.2.0]hept-2-en-6-one)-7-spiro-2'-(1',3'-dithia-4',5'-dimethylcyclopentane)
CID 548705
4-Propylsulfanylbicyclo[3.2.0]hept-6-en-2-one
CID 10352333

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone?
The IUPAC name of 1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone (CID 134925570) is 1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone?
The canonical SMILES for 1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone is CC(=O)[C@@]1(C)S[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone?
The InChIKey is ZIGIUGLWZQRBQK-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H12OS/c1-6(10)9(2)7-3-4-8(5-7)11-9/h3-4,7-8H,5H2,1-2H3/t7-,8+,9-/m1/s1.
What are the key properties of 1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone?
1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone has a molecular weight of 168.26 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,4S)-3-methyl-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone is sourced from PubChem (CID 134925570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).