CID 118521699

C4H7INS- — CID 118521699

IUPAC—
SMILESC=C(CC)[S-](#N)I
InChIInChI=1S/C4H7INS/c1-3-4(2)7(5)6/h2-3H2,1H3/q-1
InChIKeyARYWMIKPHOJYNC-UHFFFAOYSA-N
MW228.08 g/mol
LogP2.36
Rot. Bonds1

About CID 118521699

CID 118521699 (PubChem CID 118521699) has the molecular formula C4H7INS- and a molecular weight of 228.08 g/mol.

Molecular Properties

Compound NameCID 118521699
PubChem CID118521699
Molecular FormulaC4H7INS-
Molecular Weight228.08 g/mol
Exact Mass227.93
IUPAC Name—
SMILESC=C(CC)[S-](#N)I
InChIInChI=1S/C4H7INS/c1-3-4(2)7(5)6/h2-3H2,1H3/q-1
InChIKeyARYWMIKPHOJYNC-UHFFFAOYSA-N
XLogP2.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 118521699?
The IUPAC name of CID 118521699 (CID 118521699) is not available.
What is the SMILES notation for CID 118521699?
The canonical SMILES for CID 118521699 is C=C(CC)[S-](#N)I.
What is the InChIKey of CID 118521699?
The InChIKey is ARYWMIKPHOJYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7INS/c1-3-4(2)7(5)6/h2-3H2,1H3/q-1.
What are the key properties of CID 118521699?
CID 118521699 has a molecular weight of 228.08 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118521699 is sourced from PubChem (CID 118521699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).