3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane

C15H35NO3S — CID 142978341

IUPAC3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane
SMILESCC.CC1CC[C@H](C)C(C)(C)C1.NCCCS(=O)(=O)O
InChIInChI=1S/C10H20.C3H9NO3S.C2H6/c1-8-5-6-9(2)10(3,4)7-8;4-2-1-3-8(5,6)7;1-2/h8-9H,5-7H2,1-4H3;1-4H2,(H,5,6,7);1-2H3/t8?,9-;;/m0../s1
InChIKeyQKXVXMBDDLPSRH-AHBBCRTASA-N
MW309.52 g/mol
LogP3.72
Rot. Bonds3

About 3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane

3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane (PubChem CID 142978341) has the molecular formula C15H35NO3S and a molecular weight of 309.52 g/mol. Its IUPAC name is 3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane.

Molecular Properties

Compound Name3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane
PubChem CID142978341
Molecular FormulaC15H35NO3S
Molecular Weight309.52 g/mol
Exact Mass309.23
IUPAC Name3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane
SMILESCC.CC1CC[C@H](C)C(C)(C)C1.NCCCS(=O)(=O)O
InChIInChI=1S/C10H20.C3H9NO3S.C2H6/c1-8-5-6-9(2)10(3,4)7-8;4-2-1-3-8(5,6)7;1-2/h8-9H,5-7H2,1-4H3;1-4H2,(H,5,6,7);1-2H3/t8?,9-;;/m0../s1
InChIKeyQKXVXMBDDLPSRH-AHBBCRTASA-N
XLogP3.72
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane?
The IUPAC name of 3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane (CID 142978341) is 3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane.
What is the SMILES notation for 3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane?
The canonical SMILES for 3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane is CC.CC1CC[C@H](C)C(C)(C)C1.NCCCS(=O)(=O)O.
What is the InChIKey of 3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane?
The InChIKey is QKXVXMBDDLPSRH-AHBBCRTASA-N. The full InChI is InChI=1S/C10H20.C3H9NO3S.C2H6/c1-8-5-6-9(2)10(3,4)7-8;4-2-1-3-8(5,6)7;1-2/h8-9H,5-7H2,1-4H3;1-4H2,(H,5,6,7);1-2H3/t8?,9-;;/m0../s1.
What are the key properties of 3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane?
3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane has a molecular weight of 309.52 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane is sourced from PubChem (CID 142978341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).