(3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H24N2O3S — CID 95712023

IUPAC(3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccccc1SCC(=O)N1CC2(CCNCC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H24N2O3S/c1-13-4-2-3-5-15(13)24-11-16(21)20-12-18(6-8-19-9-7-18)10-14(20)17(22)23/h2-5,14,19H,6-12H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyUCLUGZBWQLHQJL-AWEZNQCLSA-N
MW348.47 g/mol
LogP2.14
Rot. Bonds4

About (3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95712023) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95712023
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccccc1SCC(=O)N1CC2(CCNCC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H24N2O3S/c1-13-4-2-3-5-15(13)24-11-16(21)20-12-18(6-8-19-9-7-18)10-14(20)17(22)23/h2-5,14,19H,6-12H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyUCLUGZBWQLHQJL-AWEZNQCLSA-N
XLogP2.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95712023) is (3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccccc1SCC(=O)N1CC2(CCNCC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is UCLUGZBWQLHQJL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-13-4-2-3-5-15(13)24-11-16(21)20-12-18(6-8-19-9-7-18)10-14(20)17(22)23/h2-5,14,19H,6-12H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 348.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95712023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).