4-[hexyl(pentyl)amino]butane-1-thiol

C15H33NS — CID 23362522

IUPAC4-[hexyl(pentyl)amino]butane-1-thiol
SMILESCCCCCCN(CCCCC)CCCCS
InChIInChI=1S/C15H33NS/c1-3-5-7-9-13-16(12-8-6-4-2)14-10-11-15-17/h17H,3-15H2,1-2H3
InChIKeyOOVAGGPQFZWTTN-UHFFFAOYSA-N
MW259.50 g/mol
LogP4.77
Rot. Bonds13

About 4-[hexyl(pentyl)amino]butane-1-thiol

4-[hexyl(pentyl)amino]butane-1-thiol (PubChem CID 23362522) has the molecular formula C15H33NS and a molecular weight of 259.50 g/mol. Its IUPAC name is 4-[hexyl(pentyl)amino]butane-1-thiol.

Molecular Properties

Compound Name4-[hexyl(pentyl)amino]butane-1-thiol
PubChem CID23362522
Molecular FormulaC15H33NS
Molecular Weight259.50 g/mol
Exact Mass259.23
IUPAC Name4-[hexyl(pentyl)amino]butane-1-thiol
SMILESCCCCCCN(CCCCC)CCCCS
InChIInChI=1S/C15H33NS/c1-3-5-7-9-13-16(12-8-6-4-2)14-10-11-15-17/h17H,3-15H2,1-2H3
InChIKeyOOVAGGPQFZWTTN-UHFFFAOYSA-N
XLogP4.77
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-didecyltridecan-1-amine
CID 139723202
N,N-dipentyltridecan-1-amine
CID 139723521
N,N'-didodecyl-N,N'-dioctylhexane-1,6-diamine
CID 154294870

Frequently Asked Questions

What is the IUPAC name of 4-[hexyl(pentyl)amino]butane-1-thiol?
The IUPAC name of 4-[hexyl(pentyl)amino]butane-1-thiol (CID 23362522) is 4-[hexyl(pentyl)amino]butane-1-thiol.
What is the SMILES notation for 4-[hexyl(pentyl)amino]butane-1-thiol?
The canonical SMILES for 4-[hexyl(pentyl)amino]butane-1-thiol is CCCCCCN(CCCCC)CCCCS.
What is the InChIKey of 4-[hexyl(pentyl)amino]butane-1-thiol?
The InChIKey is OOVAGGPQFZWTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NS/c1-3-5-7-9-13-16(12-8-6-4-2)14-10-11-15-17/h17H,3-15H2,1-2H3.
What are the key properties of 4-[hexyl(pentyl)amino]butane-1-thiol?
4-[hexyl(pentyl)amino]butane-1-thiol has a molecular weight of 259.50 g/mol, XLogP of 4.77, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hexyl(pentyl)amino]butane-1-thiol is sourced from PubChem (CID 23362522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).