2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid

C16H20O2S — CID 65142377

IUPAC2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)C1(Sc2ccccc2)CC2(CCCCC2)C1
InChIInChI=1S/C16H20O2S/c17-14(18)16(19-13-7-3-1-4-8-13)11-15(12-16)9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,18)
InChIKeyQXEBTIUNYYNECB-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.35
Rot. Bonds3

About 2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid

2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid (PubChem CID 65142377) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid
PubChem CID65142377
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)C1(Sc2ccccc2)CC2(CCCCC2)C1
InChIInChI=1S/C16H20O2S/c17-14(18)16(19-13-7-3-1-4-8-13)11-15(12-16)9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,18)
InChIKeyQXEBTIUNYYNECB-UHFFFAOYSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid
CID 66112160
2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid
CID 66142865
2-(2-chlorophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid
CID 66153314
1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 66070175
1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid
CID 65353087
2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
CID 66072654
3-phenylsulfanylthiolane-3-carboxylic acid
CID 82236617
1-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 61343846
1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 61344749
4-hydroxy-1-(1-phenylsulfanylcyclopentanecarbonyl)piperidine-4-carboxylic acid
CID 119251216
1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 165375548
1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
CID 61344926

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid (CID 65142377) is 2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid is O=C(O)C1(Sc2ccccc2)CC2(CCCCC2)C1.
What is the InChIKey of 2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is QXEBTIUNYYNECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c17-14(18)16(19-13-7-3-1-4-8-13)11-15(12-16)9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,18).
What are the key properties of 2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid?
2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 276.40 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 65142377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).