CID 101344811

C9H18NS — CID 101344811

IUPAC—
SMILESCCCCS/[C]=N/C(C)(C)C
InChIInChI=1S/C9H18NS/c1-5-6-7-11-8-10-9(2,3)4/h5-7H2,1-4H3
InChIKeyKHJZJKZHXYEJCX-UHFFFAOYSA-N
MW172.32 g/mol
LogP3.22
Rot. Bonds4

About CID 101344811

CID 101344811 (PubChem CID 101344811) has the molecular formula C9H18NS and a molecular weight of 172.32 g/mol.

Molecular Properties

Compound NameCID 101344811
PubChem CID101344811
Molecular FormulaC9H18NS
Molecular Weight172.32 g/mol
Exact Mass172.12
IUPAC Name—
SMILESCCCCS/[C]=N/C(C)(C)C
InChIInChI=1S/C9H18NS/c1-5-6-7-11-8-10-9(2,3)4/h5-7H2,1-4H3
InChIKeyKHJZJKZHXYEJCX-UHFFFAOYSA-N
XLogP3.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 101344811?
The IUPAC name of CID 101344811 (CID 101344811) is not available.
What is the SMILES notation for CID 101344811?
The canonical SMILES for CID 101344811 is CCCCS/[C]=N/C(C)(C)C.
What is the InChIKey of CID 101344811?
The InChIKey is KHJZJKZHXYEJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NS/c1-5-6-7-11-8-10-9(2,3)4/h5-7H2,1-4H3.
What are the key properties of CID 101344811?
CID 101344811 has a molecular weight of 172.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101344811 is sourced from PubChem (CID 101344811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).