2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid

C17H22O2S — CID 66112160

IUPAC2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid
SMILESCc1cccc(SC2(C(=O)O)CC3(CCCCC3)C2)c1
InChIInChI=1S/C17H22O2S/c1-13-6-5-7-14(10-13)20-17(15(18)19)11-16(12-17)8-3-2-4-9-16/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,18,19)
InChIKeyYMAXKCBFDZMDTP-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.65
Rot. Bonds3

About 2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid

2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid (PubChem CID 66112160) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid
PubChem CID66112160
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid
SMILESCc1cccc(SC2(C(=O)O)CC3(CCCCC3)C2)c1
InChIInChI=1S/C17H22O2S/c1-13-6-5-7-14(10-13)20-17(15(18)19)11-16(12-17)8-3-2-4-9-16/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,18,19)
InChIKeyYMAXKCBFDZMDTP-UHFFFAOYSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid
CID 65142377
1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 66070175
[2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine
CID 66112356
2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
CID 66072654
methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035109
2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid
CID 66142865
4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid
CID 66073076
1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid
CID 66144703
[5-(3-methylphenyl)sulfanylspiro[2.3]hexan-5-yl]methanamine
CID 66110003
2-(3-fluorophenyl)spiro[3.5]nonane-2-carboxylic acid
CID 65006564
1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
CID 61344926
2-(3-fluorophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile
CID 66070791

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid (CID 66112160) is 2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid is Cc1cccc(SC2(C(=O)O)CC3(CCCCC3)C2)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is YMAXKCBFDZMDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-13-6-5-7-14(10-13)20-17(15(18)19)11-16(12-17)8-3-2-4-9-16/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,18,19).
What are the key properties of 2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid?
2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 290.43 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 66112160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).