(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate

C13H22O2S — CID 107018949

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C13H22O2S/c1-8(16)11(14)15-10-7-9-5-6-13(10,4)12(9,2)3/h8-10,16H,5-7H2,1-4H3
InChIKeyVSIPOZSPJXCWLV-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.06
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate (PubChem CID 107018949) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
PubChem CID107018949
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C13H22O2S/c1-8(16)11(14)15-10-7-9-5-6-13(10,4)12(9,2)3/h8-10,16H,5-7H2,1-4H3
InChIKeyVSIPOZSPJXCWLV-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
CID 58225971
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate
CID 54348246
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate
CID 166031079
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminopentanoate
CID 107565787
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-4-amino-2-hydroxybutanoate
CID 114007057
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 23351447
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate (CID 107018949) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate is CC(S)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate?
The InChIKey is VSIPOZSPJXCWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-8(16)11(14)15-10-7-9-5-6-13(10,4)12(9,2)3/h8-10,16H,5-7H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate has a molecular weight of 242.38 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate is sourced from PubChem (CID 107018949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).