2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid

C12H18O2S — CID 170995165

IUPAC2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid
SMILESCC1(C)[C@H]2CC=C(CSCC(=O)O)[C@@H]1C2
InChIInChI=1S/C12H18O2S/c1-12(2)9-4-3-8(10(12)5-9)6-15-7-11(13)14/h3,9-10H,4-7H2,1-2H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyWJBAYLBPBORPAM-UWVGGRQHSA-N
MW226.34 g/mol
LogP2.80
Rot. Bonds4

About 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid

2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid (PubChem CID 170995165) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid
PubChem CID170995165
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid
SMILESCC1(C)[C@H]2CC=C(CSCC(=O)O)[C@@H]1C2
InChIInChI=1S/C12H18O2S/c1-12(2)9-4-3-8(10(12)5-9)6-15-7-11(13)14/h3,9-10H,4-7H2,1-2H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyWJBAYLBPBORPAM-UWVGGRQHSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid with MolForge

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Related Compounds

methyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
CID 10539030
S-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl] ethanethioate
CID 54353870
2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid
CID 88953833
2-[(Z)-2,4,4,5-tetramethylnon-6-en-2-yl]sulfanylacetic acid
CID 88953876
3-[2-(4-Methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid
CID 149456940
2-(3-Methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoic acid
CID 176156233
3-(4-Methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoic acid
CID 176156234
2-(1-Methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoic acid
CID 176156258
2-(6-Methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoic acid
CID 176156274
3-(1-Methyl-4-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoic acid
CID 176156290
Methyl 2-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylacetate
CID 176156294
2-[2-(4-Methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid
CID 176156299

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid (CID 170995165) is 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid is CC1(C)[C@H]2CC=C(CSCC(=O)O)[C@@H]1C2.
What is the InChIKey of 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid?
The InChIKey is WJBAYLBPBORPAM-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18O2S/c1-12(2)9-4-3-8(10(12)5-9)6-15-7-11(13)14/h3,9-10H,4-7H2,1-2H3,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid?
2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid has a molecular weight of 226.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 170995165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).