3-aminoheptane-1-sulfinic acid

C7H17NO2S — CID 143275379

IUPAC3-aminoheptane-1-sulfinic acid
SMILESCCCCC(N)CCS(=O)O
InChIInChI=1S/C7H17NO2S/c1-2-3-4-7(8)5-6-11(9)10/h7H,2-6,8H2,1H3,(H,9,10)
InChIKeyZCOUPVNWWXIMNU-UHFFFAOYSA-N
MW179.28 g/mol
LogP1.12
Rot. Bonds6

About 3-aminoheptane-1-sulfinic acid

3-aminoheptane-1-sulfinic acid (PubChem CID 143275379) has the molecular formula C7H17NO2S and a molecular weight of 179.28 g/mol. Its IUPAC name is 3-aminoheptane-1-sulfinic acid.

Molecular Properties

Compound Name3-aminoheptane-1-sulfinic acid
PubChem CID143275379
Molecular FormulaC7H17NO2S
Molecular Weight179.28 g/mol
Exact Mass179.10
IUPAC Name3-aminoheptane-1-sulfinic acid
SMILESCCCCC(N)CCS(=O)O
InChIInChI=1S/C7H17NO2S/c1-2-3-4-7(8)5-6-11(9)10/h7H,2-6,8H2,1H3,(H,9,10)
InChIKeyZCOUPVNWWXIMNU-UHFFFAOYSA-N
XLogP1.12
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-aminohexane-1-sulfinic acid
CID 175539122
icosane-5,10,16-triamine
CID 88870264
4-methyloctane-1-sulfinic acid
CID 174406360
pentadecane-1-sulfinic acid
CID 20739365
nonapentacontan-30-amine
CID 118952570
pentacosan-7-amine
CID 88938409
sodium;hexane-1-sulfinic acid;hydride
CID 173414906
pentacosan-13-amine;sulfuric acid
CID 135341364
acetic acid;heptatriacontan-19-amine
CID 173373447
7-aminoundecanoic acid
CID 87457372
henicosane-8,14-diamine;dihydrochloride
CID 170909168
octadecan-9-amine;hydrochloride
CID 19002510

Frequently Asked Questions

What is the IUPAC name of 3-aminoheptane-1-sulfinic acid?
The IUPAC name of 3-aminoheptane-1-sulfinic acid (CID 143275379) is 3-aminoheptane-1-sulfinic acid.
What is the SMILES notation for 3-aminoheptane-1-sulfinic acid?
The canonical SMILES for 3-aminoheptane-1-sulfinic acid is CCCCC(N)CCS(=O)O.
What is the InChIKey of 3-aminoheptane-1-sulfinic acid?
The InChIKey is ZCOUPVNWWXIMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2S/c1-2-3-4-7(8)5-6-11(9)10/h7H,2-6,8H2,1H3,(H,9,10).
What are the key properties of 3-aminoheptane-1-sulfinic acid?
3-aminoheptane-1-sulfinic acid has a molecular weight of 179.28 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoheptane-1-sulfinic acid is sourced from PubChem (CID 143275379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).