4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one

C11H16OS — CID 130494383

IUPAC4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one
SMILESO=C1CSCC1C1CC2CCC1C2
InChIInChI=1S/C11H16OS/c12-11-6-13-5-10(11)9-4-7-1-2-8(9)3-7/h7-10H,1-6H2
InChIKeyLJLMNDUFYAWDLY-UHFFFAOYSA-N
MW196.31 g/mol
LogP2.35
Rot. Bonds1

About 4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one

4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one (PubChem CID 130494383) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one
PubChem CID130494383
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one
SMILESO=C1CSCC1C1CC2CCC1C2
InChIInChI=1S/C11H16OS/c12-11-6-13-5-10(11)9-4-7-1-2-8(9)3-7/h7-10H,1-6H2
InChIKeyLJLMNDUFYAWDLY-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one
CID 87189391
(2S,3S,5S)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,5-dimethylcyclohexan-1-one
CID 124746923
tetracyclo[6.2.1.02,5.04,6]undecane
CID 143721490
cis-(1S,3R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 98363893
4-(6-oxaspiro[4.5]decan-9-yl)thiolan-3-one
CID 83196687
(1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one
CID 139323023
(1S,2R,4R)-4-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]cyclohexane-1,2-diol
CID 18390289
(1R,2S,4S)-4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexane-1,2-diol
CID 124771553
4-aminothiolan-3-one
CID 20528374
2-(9-tricyclo[4.3.1.03,8]decanyl)propan-2-amine
CID 167045827
6-(2-bicyclo[2.2.1]heptanyl)-2-methyl-2-sulfanylcyclohexan-1-one;trifluoromethanesulfonic acid
CID 173027760
tricyclo[5.2.1.02,6]decan-4-one
CID 549023

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one (CID 130494383) is 4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one is O=C1CSCC1C1CC2CCC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one?
The InChIKey is LJLMNDUFYAWDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c12-11-6-13-5-10(11)9-4-7-1-2-8(9)3-7/h7-10H,1-6H2.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one?
4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one has a molecular weight of 196.31 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one is sourced from PubChem (CID 130494383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).