S-propyl bicyclo[2.2.1]heptane-2-carbothioate

C11H18OS — CID 121296216

IUPACS-propyl bicyclo[2.2.1]heptane-2-carbothioate
SMILESCCCSC(=O)C1CC2CCC1C2
InChIInChI=1S/C11H18OS/c1-2-5-13-11(12)10-7-8-3-4-9(10)6-8/h8-10H,2-7H2,1H3
InChIKeyGWXYOUXCZNVECG-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.09
Rot. Bonds3

About S-propyl bicyclo[2.2.1]heptane-2-carbothioate

S-propyl bicyclo[2.2.1]heptane-2-carbothioate (PubChem CID 121296216) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is S-propyl bicyclo[2.2.1]heptane-2-carbothioate.

Molecular Properties

Compound NameS-propyl bicyclo[2.2.1]heptane-2-carbothioate
PubChem CID121296216
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC NameS-propyl bicyclo[2.2.1]heptane-2-carbothioate
SMILESCCCSC(=O)C1CC2CCC1C2
InChIInChI=1S/C11H18OS/c1-2-5-13-11(12)10-7-8-3-4-9(10)6-8/h8-10H,2-7H2,1H3
InChIKeyGWXYOUXCZNVECG-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
CID 130026878
(1R,2R,4S)-N-propylbicyclo[2.2.1]heptane-2-carboxamide
CID 11074023
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
2-(bicyclo[2.2.1]heptane-2-carbonylamino)pentanoic acid
CID 43631080
bicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 86250124
bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide
CID 98289110
(1S,2R,4S)-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 100572588
2-bicyclo[2.2.1]heptanyl-[4-(propylamino)piperidin-1-yl]methanone
CID 61366100
2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium
CID 155170635
(E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one
CID 165483852
(1R,2S,4R)-N-[2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98123961

Frequently Asked Questions

What is the IUPAC name of S-propyl bicyclo[2.2.1]heptane-2-carbothioate?
The IUPAC name of S-propyl bicyclo[2.2.1]heptane-2-carbothioate (CID 121296216) is S-propyl bicyclo[2.2.1]heptane-2-carbothioate.
What is the SMILES notation for S-propyl bicyclo[2.2.1]heptane-2-carbothioate?
The canonical SMILES for S-propyl bicyclo[2.2.1]heptane-2-carbothioate is CCCSC(=O)C1CC2CCC1C2.
What is the InChIKey of S-propyl bicyclo[2.2.1]heptane-2-carbothioate?
The InChIKey is GWXYOUXCZNVECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-2-5-13-11(12)10-7-8-3-4-9(10)6-8/h8-10H,2-7H2,1H3.
What are the key properties of S-propyl bicyclo[2.2.1]heptane-2-carbothioate?
S-propyl bicyclo[2.2.1]heptane-2-carbothioate has a molecular weight of 198.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl bicyclo[2.2.1]heptane-2-carbothioate is sourced from PubChem (CID 121296216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).