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

C13H29NS — CID 23362351

IUPAC4-[butyl(pentyl)amino]butane-1-thiol
SMILESCCCCCN(CCCC)CCCCS
InChIInChI=1S/C13H29NS/c1-3-5-7-11-14(10-6-4-2)12-8-9-13-15/h15H,3-13H2,1-2H3
InChIKeyXQVADMMIDACBGE-UHFFFAOYSA-N
MW231.45 g/mol
LogP3.99
Rot. Bonds11

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

4-[butyl(pentyl)amino]butane-1-thiol (PubChem CID 23362351) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is 4-[butyl(pentyl)amino]butane-1-thiol.

Molecular Properties

Compound Name4-[butyl(pentyl)amino]butane-1-thiol
PubChem CID23362351
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC Name4-[butyl(pentyl)amino]butane-1-thiol
SMILESCCCCCN(CCCC)CCCCS
InChIInChI=1S/C13H29NS/c1-3-5-7-11-14(10-6-4-2)12-8-9-13-15/h15H,3-13H2,1-2H3
InChIKeyXQVADMMIDACBGE-UHFFFAOYSA-N
XLogP3.99
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 4-[butyl(pentyl)amino]butane-1-thiol?
The IUPAC name of 4-[butyl(pentyl)amino]butane-1-thiol (CID 23362351) is 4-[butyl(pentyl)amino]butane-1-thiol.
What is the SMILES notation for 4-[butyl(pentyl)amino]butane-1-thiol?
The canonical SMILES for 4-[butyl(pentyl)amino]butane-1-thiol is CCCCCN(CCCC)CCCCS.
What is the InChIKey of 4-[butyl(pentyl)amino]butane-1-thiol?
The InChIKey is XQVADMMIDACBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NS/c1-3-5-7-11-14(10-6-4-2)12-8-9-13-15/h15H,3-13H2,1-2H3.
What are the key properties of 4-[butyl(pentyl)amino]butane-1-thiol?
4-[butyl(pentyl)amino]butane-1-thiol has a molecular weight of 231.45 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(pentyl)amino]butane-1-thiol is sourced from PubChem (CID 23362351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).