CID 52937388

C9H11OS — CID 52937388

IUPAC—
SMILESCCCSC(=O)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C9H11OS/c1-2-7-11-9(10)8-5-3-4-6-8/h3-6H,2,7H2,1H3
InChIKeyGAPGRBJZQHAXHQ-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.06
Rot. Bonds3

About CID 52937388

CID 52937388 (PubChem CID 52937388) has the molecular formula C9H11OS and a molecular weight of 167.25 g/mol.

Molecular Properties

Compound NameCID 52937388
PubChem CID52937388
Molecular FormulaC9H11OS
Molecular Weight167.25 g/mol
Exact Mass167.05
IUPAC Name—
SMILESCCCSC(=O)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C9H11OS/c1-2-7-11-9(10)8-5-3-4-6-8/h3-6H,2,7H2,1H3
InChIKeyGAPGRBJZQHAXHQ-UHFFFAOYSA-N
XLogP2.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 52937388?
The IUPAC name of CID 52937388 (CID 52937388) is not available.
What is the SMILES notation for CID 52937388?
The canonical SMILES for CID 52937388 is CCCSC(=O)[C]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 52937388?
The InChIKey is GAPGRBJZQHAXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11OS/c1-2-7-11-9(10)8-5-3-4-6-8/h3-6H,2,7H2,1H3.
What are the key properties of CID 52937388?
CID 52937388 has a molecular weight of 167.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 52937388 is sourced from PubChem (CID 52937388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).