3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid

C8H19NO3S2 — CID 11736625

IUPAC3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid
SMILESCC(C)CC(S)C(N)CCS(=O)(=O)O
InChIInChI=1S/C8H19NO3S2/c1-6(2)5-8(13)7(9)3-4-14(10,11)12/h6-8,13H,3-5,9H2,1-2H3,(H,10,11,12)
InChIKeyBCBDKJATNAZZMC-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.94
Rot. Bonds6

About 3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid

3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid (PubChem CID 11736625) has the molecular formula C8H19NO3S2 and a molecular weight of 241.38 g/mol. Its IUPAC name is 3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid
PubChem CID11736625
Molecular FormulaC8H19NO3S2
Molecular Weight241.38 g/mol
Exact Mass241.08
IUPAC Name3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid
SMILESCC(C)CC(S)C(N)CCS(=O)(=O)O
InChIInChI=1S/C8H19NO3S2/c1-6(2)5-8(13)7(9)3-4-14(10,11)12/h6-8,13H,3-5,9H2,1-2H3,(H,10,11,12)
InChIKeyBCBDKJATNAZZMC-UHFFFAOYSA-N
XLogP0.94
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid?
The IUPAC name of 3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid (CID 11736625) is 3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid.
What is the SMILES notation for 3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid?
The canonical SMILES for 3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid is CC(C)CC(S)C(N)CCS(=O)(=O)O.
What is the InChIKey of 3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid?
The InChIKey is BCBDKJATNAZZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S2/c1-6(2)5-8(13)7(9)3-4-14(10,11)12/h6-8,13H,3-5,9H2,1-2H3,(H,10,11,12).
What are the key properties of 3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid?
3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid has a molecular weight of 241.38 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-4-sulfanylheptane-1-sulfonic acid is sourced from PubChem (CID 11736625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).