1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene

C12H21N2O2S- — CID 130468527

IUPAC1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene
SMILESO=S([O-])NCCNCCCCC1=CCC=CC1
InChIInChI=1S/C12H22N2O2S/c15-17(16)14-11-10-13-9-5-4-8-12-6-2-1-3-7-12/h1-2,7,13-14H,3-6,8-11H2,(H,15,16)/p-1
InChIKeyBEQLKMFWLLWTGR-UHFFFAOYSA-M
MW257.38 g/mol
LogP1.41
Rot. Bonds9

About 1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene

1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene (PubChem CID 130468527) has the molecular formula C12H21N2O2S- and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene
PubChem CID130468527
Molecular FormulaC12H21N2O2S-
Molecular Weight257.38 g/mol
Exact Mass257.13
IUPAC Name1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene
SMILESO=S([O-])NCCNCCCCC1=CCC=CC1
InChIInChI=1S/C12H22N2O2S/c15-17(16)14-11-10-13-9-5-4-8-12-6-2-1-3-7-12/h1-2,7,13-14H,3-6,8-11H2,(H,15,16)/p-1
InChIKeyBEQLKMFWLLWTGR-UHFFFAOYSA-M
XLogP1.41
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene?
The IUPAC name of 1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene (CID 130468527) is 1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene.
What is the SMILES notation for 1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene?
The canonical SMILES for 1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene is O=S([O-])NCCNCCCCC1=CCC=CC1.
What is the InChIKey of 1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene?
The InChIKey is BEQLKMFWLLWTGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22N2O2S/c15-17(16)14-11-10-13-9-5-4-8-12-6-2-1-3-7-12/h1-2,7,13-14H,3-6,8-11H2,(H,15,16)/p-1.
What are the key properties of 1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene?
1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene has a molecular weight of 257.38 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene is sourced from PubChem (CID 130468527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).