butylimino-chloro-methyl-oxo-lambda6-sulfane

C5H12ClNOS — CID 12509525

IUPACbutylimino-chloro-methyl-oxo-lambda6-sulfane
SMILESCCCCN=S(C)(=O)Cl
InChIInChI=1S/C5H12ClNOS/c1-3-4-5-7-9(2,6)8/h3-5H2,1-2H3
InChIKeyUYSCJMPCIOXIEN-UHFFFAOYSA-N
MW169.68 g/mol
LogP2.04
Rot. Bonds3

About butylimino-chloro-methyl-oxo-lambda6-sulfane

butylimino-chloro-methyl-oxo-lambda6-sulfane (PubChem CID 12509525) has the molecular formula C5H12ClNOS and a molecular weight of 169.68 g/mol. Its IUPAC name is butylimino-chloro-methyl-oxo-lambda6-sulfane.

Molecular Properties

Compound Namebutylimino-chloro-methyl-oxo-lambda6-sulfane
PubChem CID12509525
Molecular FormulaC5H12ClNOS
Molecular Weight169.68 g/mol
Exact Mass169.03
IUPAC Namebutylimino-chloro-methyl-oxo-lambda6-sulfane
SMILESCCCCN=S(C)(=O)Cl
InChIInChI=1S/C5H12ClNOS/c1-3-4-5-7-9(2,6)8/h3-5H2,1-2H3
InChIKeyUYSCJMPCIOXIEN-UHFFFAOYSA-N
XLogP2.04
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.68
LogP ≤ 52.04
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 butylimino-chloro-methyl-oxo-lambda6-sulfane?
The IUPAC name of butylimino-chloro-methyl-oxo-lambda6-sulfane (CID 12509525) is butylimino-chloro-methyl-oxo-lambda6-sulfane.
What is the SMILES notation for butylimino-chloro-methyl-oxo-lambda6-sulfane?
The canonical SMILES for butylimino-chloro-methyl-oxo-lambda6-sulfane is CCCCN=S(C)(=O)Cl.
What is the InChIKey of butylimino-chloro-methyl-oxo-lambda6-sulfane?
The InChIKey is UYSCJMPCIOXIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNOS/c1-3-4-5-7-9(2,6)8/h3-5H2,1-2H3.
What are the key properties of butylimino-chloro-methyl-oxo-lambda6-sulfane?
butylimino-chloro-methyl-oxo-lambda6-sulfane has a molecular weight of 169.68 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylimino-chloro-methyl-oxo-lambda6-sulfane is sourced from PubChem (CID 12509525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).