2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid

C12H20O2S — CID 175755529

IUPAC2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
SMILESCC12CCC(C1)C(C)(C)C2C(S)C(=O)O
InChIInChI=1S/C12H20O2S/c1-11(2)7-4-5-12(3,6-7)9(11)8(15)10(13)14/h7-9,15H,4-6H2,1-3H3,(H,13,14)
InChIKeyXSGCNOBHPXYGAP-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.83
Rot. Bonds2

About 2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid

2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid (PubChem CID 175755529) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid.

Molecular Properties

Compound Name2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
PubChem CID175755529
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
SMILESCC12CCC(C1)C(C)(C)C2C(S)C(=O)O
InChIInChI=1S/C12H20O2S/c1-11(2)7-4-5-12(3,6-7)9(11)8(15)10(13)14/h7-9,15H,4-6H2,1-3H3,(H,13,14)
InChIKeyXSGCNOBHPXYGAP-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid?
The IUPAC name of 2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid (CID 175755529) is 2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid.
What is the SMILES notation for 2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid?
The canonical SMILES for 2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid is CC12CCC(C1)C(C)(C)C2C(S)C(=O)O.
What is the InChIKey of 2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid?
The InChIKey is XSGCNOBHPXYGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-11(2)7-4-5-12(3,6-7)9(11)8(15)10(13)14/h7-9,15H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid?
2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid has a molecular weight of 228.36 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid is sourced from PubChem (CID 175755529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).