4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid

C11H18OS — CID 57052815

IUPAC4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid
SMILESO=C(S)CCCC12CCC(CC1)C2
InChIInChI=1S/C11H18OS/c12-10(13)2-1-5-11-6-3-9(8-11)4-7-11/h9H,1-8H2,(H,12,13)
InChIKeySUGGDOUURUHJAR-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.19
Rot. Bonds4

About 4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid

4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid (PubChem CID 57052815) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid.

Molecular Properties

Compound Name4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid
PubChem CID57052815
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid
SMILESO=C(S)CCCC12CCC(CC1)C2
InChIInChI=1S/C11H18OS/c12-10(13)2-1-5-11-6-3-9(8-11)4-7-11/h9H,1-8H2,(H,12,13)
InChIKeySUGGDOUURUHJAR-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid?
The IUPAC name of 4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid (CID 57052815) is 4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid.
What is the SMILES notation for 4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid?
The canonical SMILES for 4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid is O=C(S)CCCC12CCC(CC1)C2.
What is the InChIKey of 4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid?
The InChIKey is SUGGDOUURUHJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c12-10(13)2-1-5-11-6-3-9(8-11)4-7-11/h9H,1-8H2,(H,12,13).
What are the key properties of 4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid?
4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid has a molecular weight of 198.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bicyclo[2.2.1]heptanyl)butanethioic S-acid is sourced from PubChem (CID 57052815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).