CID 58466012

C13H13NOS — CID 58466012

IUPAC—
SMILES[CH]CC1CC(=S)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C13H13NOS/c1-3-10-8-12(16)14(13(10)15)11-6-4-5-9(2)7-11/h1,4-7,10H,3,8H2,2H3
InChIKeyKJDTYMIJVJPRBU-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.78
Rot. Bonds2

About CID 58466012

CID 58466012 (PubChem CID 58466012) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol.

Molecular Properties

Compound NameCID 58466012
PubChem CID58466012
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name—
SMILES[CH]CC1CC(=S)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C13H13NOS/c1-3-10-8-12(16)14(13(10)15)11-6-4-5-9(2)7-11/h1,4-7,10H,3,8H2,2H3
InChIKeyKJDTYMIJVJPRBU-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58466012?
The IUPAC name of CID 58466012 (CID 58466012) is not available.
What is the SMILES notation for CID 58466012?
The canonical SMILES for CID 58466012 is [CH]CC1CC(=S)N(c2cccc(C)c2)C1=O.
What is the InChIKey of CID 58466012?
The InChIKey is KJDTYMIJVJPRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-3-10-8-12(16)14(13(10)15)11-6-4-5-9(2)7-11/h1,4-7,10H,3,8H2,2H3.
What are the key properties of CID 58466012?
CID 58466012 has a molecular weight of 231.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58466012 is sourced from PubChem (CID 58466012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).