CID 58918893

C9H17N2O2S — CID 58918893

IUPAC—
SMILESCNC(=O)[CH]CSCCCC(=O)NC
InChIInChI=1S/C9H17N2O2S/c1-10-8(12)4-3-6-14-7-5-9(13)11-2/h5H,3-4,6-7H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyMTFTTYUONRHTJH-UHFFFAOYSA-N
MW217.31 g/mol
LogP0.20
Rot. Bonds7

About CID 58918893

CID 58918893 (PubChem CID 58918893) has the molecular formula C9H17N2O2S and a molecular weight of 217.31 g/mol.

Molecular Properties

Compound NameCID 58918893
PubChem CID58918893
Molecular FormulaC9H17N2O2S
Molecular Weight217.31 g/mol
Exact Mass217.10
IUPAC Name—
SMILESCNC(=O)[CH]CSCCCC(=O)NC
InChIInChI=1S/C9H17N2O2S/c1-10-8(12)4-3-6-14-7-5-9(13)11-2/h5H,3-4,6-7H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyMTFTTYUONRHTJH-UHFFFAOYSA-N
XLogP0.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58918893?
The IUPAC name of CID 58918893 (CID 58918893) is not available.
What is the SMILES notation for CID 58918893?
The canonical SMILES for CID 58918893 is CNC(=O)[CH]CSCCCC(=O)NC.
What is the InChIKey of CID 58918893?
The InChIKey is MTFTTYUONRHTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O2S/c1-10-8(12)4-3-6-14-7-5-9(13)11-2/h5H,3-4,6-7H2,1-2H3,(H,10,12)(H,11,13).
What are the key properties of CID 58918893?
CID 58918893 has a molecular weight of 217.31 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58918893 is sourced from PubChem (CID 58918893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).