4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine

C13H27NO2S — CID 174423107

IUPAC4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine
SMILESCCC(CCCN)S(=O)(=O)CC=CC(C)(C)C
InChIInChI=1S/C13H27NO2S/c1-5-12(8-6-10-14)17(15,16)11-7-9-13(2,3)4/h7,9,12H,5-6,8,10-11,14H2,1-4H3
InChIKeyYLDVCBHPOIUATP-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.52
Rot. Bonds7

About 4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine

4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine (PubChem CID 174423107) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine.

Molecular Properties

Compound Name4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine
PubChem CID174423107
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine
SMILESCCC(CCCN)S(=O)(=O)CC=CC(C)(C)C
InChIInChI=1S/C13H27NO2S/c1-5-12(8-6-10-14)17(15,16)11-7-9-13(2,3)4/h7,9,12H,5-6,8,10-11,14H2,1-4H3
InChIKeyYLDVCBHPOIUATP-UHFFFAOYSA-N
XLogP2.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine?
The IUPAC name of 4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine (CID 174423107) is 4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine.
What is the SMILES notation for 4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine?
The canonical SMILES for 4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine is CCC(CCCN)S(=O)(=O)CC=CC(C)(C)C.
What is the InChIKey of 4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine?
The InChIKey is YLDVCBHPOIUATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-5-12(8-6-10-14)17(15,16)11-7-9-13(2,3)4/h7,9,12H,5-6,8,10-11,14H2,1-4H3.
What are the key properties of 4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine?
4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine has a molecular weight of 261.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpent-2-enylsulfonyl)hexan-1-amine is sourced from PubChem (CID 174423107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).