(3S)-3-amino-5-methylhexane-1-sulfonic acid

C7H17NO3S — CID 58052699

IUPAC(3S)-3-amino-5-methylhexane-1-sulfonic acid
SMILESCC(C)C[C@H](N)CCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-6(2)5-7(8)3-4-12(9,10)11/h6-7H,3-5,8H2,1-2H3,(H,9,10,11)/t7-/m1/s1
InChIKeyYHGWGXDJPRSCPK-SSDOTTSWSA-N
MW195.28 g/mol
LogP0.64
Rot. Bonds5

About (3S)-3-amino-5-methylhexane-1-sulfonic acid

(3S)-3-amino-5-methylhexane-1-sulfonic acid (PubChem CID 58052699) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is (3S)-3-amino-5-methylhexane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-3-amino-5-methylhexane-1-sulfonic acid
PubChem CID58052699
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name(3S)-3-amino-5-methylhexane-1-sulfonic acid
SMILESCC(C)C[C@H](N)CCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-6(2)5-7(8)3-4-12(9,10)11/h6-7H,3-5,8H2,1-2H3,(H,9,10,11)/t7-/m1/s1
InChIKeyYHGWGXDJPRSCPK-SSDOTTSWSA-N
XLogP0.64
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 87787087
CID 87787087
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
3,5-diaminopentane-1-sulfonic acid
CID 87163288
(3S)-3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid
CID 24851355
3-amino-6-hydroxyhexane-1-sulfonic acid
CID 54526006
4,6-dimethylheptane-1-sulfonic acid
CID 90030626
3,7-diaminoheptane-1-sulfonic acid
CID 175135376
(2-amino-4-methylpentyl) hydrogen sulfate
CID 73425010
(3S)-5-methyl-1-methylsulfinylhexan-3-amine
CID 178163318
N-(2-amino-4-methylpentyl)-2-methylsulfonylacetamide
CID 107158792
2-methylbutane-1,4-disulfonic acid
CID 23460781
3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
CID 87151514

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methylhexane-1-sulfonic acid?
The IUPAC name of (3S)-3-amino-5-methylhexane-1-sulfonic acid (CID 58052699) is (3S)-3-amino-5-methylhexane-1-sulfonic acid.
What is the SMILES notation for (3S)-3-amino-5-methylhexane-1-sulfonic acid?
The canonical SMILES for (3S)-3-amino-5-methylhexane-1-sulfonic acid is CC(C)C[C@H](N)CCS(=O)(=O)O.
What is the InChIKey of (3S)-3-amino-5-methylhexane-1-sulfonic acid?
The InChIKey is YHGWGXDJPRSCPK-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-6(2)5-7(8)3-4-12(9,10)11/h6-7H,3-5,8H2,1-2H3,(H,9,10,11)/t7-/m1/s1.
What are the key properties of (3S)-3-amino-5-methylhexane-1-sulfonic acid?
(3S)-3-amino-5-methylhexane-1-sulfonic acid has a molecular weight of 195.28 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methylhexane-1-sulfonic acid is sourced from PubChem (CID 58052699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).