S-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate

C12H18OS — CID 20649956

IUPACS-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate
SMILESCCCCSC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H18OS/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyNILLZYCBODXYLZ-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.26
Rot. Bonds4

About S-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate

S-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate (PubChem CID 20649956) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is S-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate.

Molecular Properties

Compound NameS-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate
PubChem CID20649956
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC NameS-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate
SMILESCCCCSC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H18OS/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyNILLZYCBODXYLZ-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate?
The IUPAC name of S-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate (CID 20649956) is S-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate.
What is the SMILES notation for S-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate?
The canonical SMILES for S-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate is CCCCSC(=O)C1CC2C=CC1C2.
What is the InChIKey of S-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate?
The InChIKey is NILLZYCBODXYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3.
What are the key properties of S-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate?
S-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate has a molecular weight of 210.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl bicyclo[2.2.1]hept-5-ene-2-carbothioate is sourced from PubChem (CID 20649956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).