1-(butylamino)pentane-3-thiol

C9H21NS — CID 57210111

IUPAC1-(butylamino)pentane-3-thiol
SMILESCCCCNCCC(S)CC
InChIInChI=1S/C9H21NS/c1-3-5-7-10-8-6-9(11)4-2/h9-11H,3-8H2,1-2H3
InChIKeyBCBMPEWFHLHIMV-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.47
Rot. Bonds7

About 1-(butylamino)pentane-3-thiol

1-(butylamino)pentane-3-thiol (PubChem CID 57210111) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 1-(butylamino)pentane-3-thiol.

Molecular Properties

Compound Name1-(butylamino)pentane-3-thiol
PubChem CID57210111
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name1-(butylamino)pentane-3-thiol
SMILESCCCCNCCC(S)CC
InChIInChI=1S/C9H21NS/c1-3-5-7-10-8-6-9(11)4-2/h9-11H,3-8H2,1-2H3
InChIKeyBCBMPEWFHLHIMV-UHFFFAOYSA-N
XLogP2.47
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
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

1-(propylamino)hexane-3-thiol
CID 142660099
N-butylbutan-1-amine;hydrochloride
CID 3083954
N-butyl-3-chlorobutan-1-amine
CID 65025010
potassium;N-butylbutan-1-amine;hydride
CID 174461538
N-butyl-N'-(4-methylhexyl)ethane-1,2-diamine
CID 138527062
4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine
CID 87772787
N-butyltetradecan-1-amine
CID 3548872
N'-butyl-N-propylethane-1,2-diamine
CID 54806979
N-butyl-3-dihydroxysilylbutan-1-amine
CID 173136150
N-(3-methylbutyl)heptan-1-amine
CID 22348867
N-butyl-4-hexyldocosan-1-amine
CID 172700029
N-butylbutan-1-amine;propan-1-ol
CID 174657089

Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)pentane-3-thiol?
The IUPAC name of 1-(butylamino)pentane-3-thiol (CID 57210111) is 1-(butylamino)pentane-3-thiol.
What is the SMILES notation for 1-(butylamino)pentane-3-thiol?
The canonical SMILES for 1-(butylamino)pentane-3-thiol is CCCCNCCC(S)CC.
What is the InChIKey of 1-(butylamino)pentane-3-thiol?
The InChIKey is BCBMPEWFHLHIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-3-5-7-10-8-6-9(11)4-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-(butylamino)pentane-3-thiol?
1-(butylamino)pentane-3-thiol has a molecular weight of 175.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)pentane-3-thiol is sourced from PubChem (CID 57210111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).