CID 59705731

C9H15N2O3S — CID 59705731

IUPAC—
SMILESNC(=O)[CH]CSCC1CNCC1C(=O)O
InChIInChI=1S/C9H15N2O3S/c10-8(12)1-2-15-5-6-3-11-4-7(6)9(13)14/h1,6-7,11H,2-5H2,(H2,10,12)(H,13,14)
InChIKeyXEJUNEAGENDRMI-UHFFFAOYSA-N
MW231.30 g/mol
LogP-0.67
Rot. Bonds6

About CID 59705731

CID 59705731 (PubChem CID 59705731) has the molecular formula C9H15N2O3S and a molecular weight of 231.30 g/mol.

Molecular Properties

Compound NameCID 59705731
PubChem CID59705731
Molecular FormulaC9H15N2O3S
Molecular Weight231.30 g/mol
Exact Mass231.08
IUPAC Name—
SMILESNC(=O)[CH]CSCC1CNCC1C(=O)O
InChIInChI=1S/C9H15N2O3S/c10-8(12)1-2-15-5-6-3-11-4-7(6)9(13)14/h1,6-7,11H,2-5H2,(H2,10,12)(H,13,14)
InChIKeyXEJUNEAGENDRMI-UHFFFAOYSA-N
XLogP-0.67
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4-(butylcarbamoyl)thiolane-3-carboxylic acid
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CID 59411867
CID 59411867
4-[(3-Amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid
CID 66908590
3-Methylsulfanylpyrrolidine-3-carboxylic acid
CID 68632027
3-(1,3-Thiazolidin-2-yl)butanoic acid
CID 70089285
3-Amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid
CID 70453585
Pyrrolidine-3-carboxylic acid;thian-2-one
CID 70559158
4-[[3-Oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid
CID 70862954
1,4-Dithia-6-azaspiro[4.4]nonane-8-carboxylic acid
CID 155024470
(3R,4S)-4-(sulfanylmethyl)pyrrolidine-3-carboxylic acid
CID 1516516
(3S,4S)-4-(sulfanylmethyl)pyrrolidine-3-carboxylic acid
CID 1516517
(3R,4R)-4-(sulfanylmethyl)pyrrolidine-3-carboxylic acid
CID 1516518

Frequently Asked Questions

What is the IUPAC name of CID 59705731?
The IUPAC name of CID 59705731 (CID 59705731) is not available.
What is the SMILES notation for CID 59705731?
The canonical SMILES for CID 59705731 is NC(=O)[CH]CSCC1CNCC1C(=O)O.
What is the InChIKey of CID 59705731?
The InChIKey is XEJUNEAGENDRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2O3S/c10-8(12)1-2-15-5-6-3-11-4-7(6)9(13)14/h1,6-7,11H,2-5H2,(H2,10,12)(H,13,14).
What are the key properties of CID 59705731?
CID 59705731 has a molecular weight of 231.30 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59705731 is sourced from PubChem (CID 59705731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).