CID 101344821

C9H18NS — CID 101344821

IUPAC—
SMILESCC(C)(C)/N=[C]/SC(C)(C)C
InChIInChI=1S/C9H18NS/c1-8(2,3)10-7-11-9(4,5)6/h1-6H3
InChIKeyHNYRLQUCSYIQBB-UHFFFAOYSA-N
MW172.32 g/mol
LogP3.22
Rot. Bonds1

About CID 101344821

CID 101344821 (PubChem CID 101344821) has the molecular formula C9H18NS and a molecular weight of 172.32 g/mol.

Molecular Properties

Compound NameCID 101344821
PubChem CID101344821
Molecular FormulaC9H18NS
Molecular Weight172.32 g/mol
Exact Mass172.12
IUPAC Name—
SMILESCC(C)(C)/N=[C]/SC(C)(C)C
InChIInChI=1S/C9H18NS/c1-8(2,3)10-7-11-9(4,5)6/h1-6H3
InChIKeyHNYRLQUCSYIQBB-UHFFFAOYSA-N
XLogP3.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 101344821?
The IUPAC name of CID 101344821 (CID 101344821) is not available.
What is the SMILES notation for CID 101344821?
The canonical SMILES for CID 101344821 is CC(C)(C)/N=[C]/SC(C)(C)C.
What is the InChIKey of CID 101344821?
The InChIKey is HNYRLQUCSYIQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NS/c1-8(2,3)10-7-11-9(4,5)6/h1-6H3.
What are the key properties of CID 101344821?
CID 101344821 has a molecular weight of 172.32 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101344821 is sourced from PubChem (CID 101344821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).