CID 59955260

C4H5NS — CID 59955260

IUPAC—
SMILES[CH]CSCC#N
InChIInChI=1S/C4H5NS/c1-2-6-4-3-5/h1H,2,4H2
InChIKeyXGXAMNFGMARLTQ-UHFFFAOYSA-N
MW99.16 g/mol
LogP0.95
Rot. Bonds2

About CID 59955260

CID 59955260 (PubChem CID 59955260) has the molecular formula C4H5NS and a molecular weight of 99.16 g/mol.

Molecular Properties

Compound NameCID 59955260
PubChem CID59955260
Molecular FormulaC4H5NS
Molecular Weight99.16 g/mol
Exact Mass99.01
IUPAC Name—
SMILES[CH]CSCC#N
InChIInChI=1S/C4H5NS/c1-2-6-4-3-5/h1H,2,4H2
InChIKeyXGXAMNFGMARLTQ-UHFFFAOYSA-N
XLogP0.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.16
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 59955260?
The IUPAC name of CID 59955260 (CID 59955260) is not available.
What is the SMILES notation for CID 59955260?
The canonical SMILES for CID 59955260 is [CH]CSCC#N.
What is the InChIKey of CID 59955260?
The InChIKey is XGXAMNFGMARLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NS/c1-2-6-4-3-5/h1H,2,4H2.
What are the key properties of CID 59955260?
CID 59955260 has a molecular weight of 99.16 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59955260 is sourced from PubChem (CID 59955260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).