(8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

C11H17NO3S3 — CID 12821160

IUPAC(8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESC[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIInChI=1S/C11H17NO3S3/c1-7(5-16)9(13)12-6-11(17-2-3-18-11)4-8(12)10(14)15/h7-8,16H,2-6H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeySWKDKPVRLQUCEM-SFYZADRCSA-N
MW307.46 g/mol
LogP1.41
Rot. Bonds3

About (8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 12821160) has the molecular formula C11H17NO3S3 and a molecular weight of 307.46 g/mol. Its IUPAC name is (8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID12821160
Molecular FormulaC11H17NO3S3
Molecular Weight307.46 g/mol
Exact Mass307.04
IUPAC Name(8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESC[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIInChI=1S/C11H17NO3S3/c1-7(5-16)9(13)12-6-11(17-2-3-18-11)4-8(12)10(14)15/h7-8,16H,2-6H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeySWKDKPVRLQUCEM-SFYZADRCSA-N
XLogP1.41
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 12821160) is (8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is C[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.
What is the InChIKey of (8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is SWKDKPVRLQUCEM-SFYZADRCSA-N. The full InChI is InChI=1S/C11H17NO3S3/c1-7(5-16)9(13)12-6-11(17-2-3-18-11)4-8(12)10(14)15/h7-8,16H,2-6H2,1H3,(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 307.46 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 12821160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).