2-(azepan-3-ylamino)ethanesulfinic acid

C8H18N2O2S — CID 84674623

IUPAC2-(azepan-3-ylamino)ethanesulfinic acid
SMILESO=S(O)CCNC1CCCCNC1
InChIInChI=1S/C8H18N2O2S/c11-13(12)6-5-10-8-3-1-2-4-9-7-8/h8-10H,1-7H2,(H,11,12)
InChIKeyJWRMWCPXTXDKSB-UHFFFAOYSA-N
MW206.31 g/mol
LogP-0.06
Rot. Bonds4

About 2-(azepan-3-ylamino)ethanesulfinic acid

2-(azepan-3-ylamino)ethanesulfinic acid (PubChem CID 84674623) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(azepan-3-ylamino)ethanesulfinic acid.

Molecular Properties

Compound Name2-(azepan-3-ylamino)ethanesulfinic acid
PubChem CID84674623
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name2-(azepan-3-ylamino)ethanesulfinic acid
SMILESO=S(O)CCNC1CCCCNC1
InChIInChI=1S/C8H18N2O2S/c11-13(12)6-5-10-8-3-1-2-4-9-7-8/h8-10H,1-7H2,(H,11,12)
InChIKeyJWRMWCPXTXDKSB-UHFFFAOYSA-N
XLogP-0.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(azepan-3-ylamino)ethanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-3-ylamino)ethanesulfinic acid?
The IUPAC name of 2-(azepan-3-ylamino)ethanesulfinic acid (CID 84674623) is 2-(azepan-3-ylamino)ethanesulfinic acid.
What is the SMILES notation for 2-(azepan-3-ylamino)ethanesulfinic acid?
The canonical SMILES for 2-(azepan-3-ylamino)ethanesulfinic acid is O=S(O)CCNC1CCCCNC1.
What is the InChIKey of 2-(azepan-3-ylamino)ethanesulfinic acid?
The InChIKey is JWRMWCPXTXDKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c11-13(12)6-5-10-8-3-1-2-4-9-7-8/h8-10H,1-7H2,(H,11,12).
What are the key properties of 2-(azepan-3-ylamino)ethanesulfinic acid?
2-(azepan-3-ylamino)ethanesulfinic acid has a molecular weight of 206.31 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-3-ylamino)ethanesulfinic acid is sourced from PubChem (CID 84674623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).