2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid

C12H25NO4S2 — CID 24837926

IUPAC2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid
SMILESO=S(=O)(O)O.SCCNCCCCC1=CCCCC1
InChIInChI=1S/C12H23NS.H2O4S/c14-11-10-13-9-5-4-8-12-6-2-1-3-7-12;1-5(2,3)4/h6,13-14H,1-5,7-11H2;(H2,1,2,3,4)
InChIKeyWJKJBXORVORDIU-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.52
Rot. Bonds7

About 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid

2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid (PubChem CID 24837926) has the molecular formula C12H25NO4S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid.

Molecular Properties

Compound Name2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid
PubChem CID24837926
Molecular FormulaC12H25NO4S2
Molecular Weight311.47 g/mol
Exact Mass311.12
IUPAC Name2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid
SMILESO=S(=O)(O)O.SCCNCCCCC1=CCCCC1
InChIInChI=1S/C12H23NS.H2O4S/c14-11-10-13-9-5-4-8-12-6-2-1-3-7-12;1-5(2,3)4/h6,13-14H,1-5,7-11H2;(H2,1,2,3,4)
InChIKeyWJKJBXORVORDIU-UHFFFAOYSA-N
XLogP2.52
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid?
The IUPAC name of 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid (CID 24837926) is 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid.
What is the SMILES notation for 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid?
The canonical SMILES for 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid is O=S(=O)(O)O.SCCNCCCCC1=CCCCC1.
What is the InChIKey of 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid?
The InChIKey is WJKJBXORVORDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS.H2O4S/c14-11-10-13-9-5-4-8-12-6-2-1-3-7-12;1-5(2,3)4/h6,13-14H,1-5,7-11H2;(H2,1,2,3,4).
What are the key properties of 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid?
2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid has a molecular weight of 311.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexen-1-yl)butylamino]ethanethiol;sulfuric acid is sourced from PubChem (CID 24837926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).