4-pentylsulfanylbutan-1-amine

C9H21NS — CID 82180242

IUPAC4-pentylsulfanylbutan-1-amine
SMILESCCCCCSCCCCN
InChIInChI=1S/C9H21NS/c1-2-3-5-8-11-9-6-4-7-10/h2-10H2,1H3
InChIKeyBRNSVPYFBWSVTP-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.65
Rot. Bonds8

About 4-pentylsulfanylbutan-1-amine

4-pentylsulfanylbutan-1-amine (PubChem CID 82180242) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 4-pentylsulfanylbutan-1-amine.

Molecular Properties

Compound Name4-pentylsulfanylbutan-1-amine
PubChem CID82180242
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name4-pentylsulfanylbutan-1-amine
SMILESCCCCCSCCCCN
InChIInChI=1S/C9H21NS/c1-2-3-5-8-11-9-6-4-7-10/h2-10H2,1H3
InChIKeyBRNSVPYFBWSVTP-UHFFFAOYSA-N
XLogP2.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11-decylsulfanylundecan-1-amine
CID 71359638
2-undecylsulfanylethanamine
CID 57215239
1-hexylsulfanyloctadecane
CID 21424485
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813

Frequently Asked Questions

What is the IUPAC name of 4-pentylsulfanylbutan-1-amine?
The IUPAC name of 4-pentylsulfanylbutan-1-amine (CID 82180242) is 4-pentylsulfanylbutan-1-amine.
What is the SMILES notation for 4-pentylsulfanylbutan-1-amine?
The canonical SMILES for 4-pentylsulfanylbutan-1-amine is CCCCCSCCCCN.
What is the InChIKey of 4-pentylsulfanylbutan-1-amine?
The InChIKey is BRNSVPYFBWSVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-2-3-5-8-11-9-6-4-7-10/h2-10H2,1H3.
What are the key properties of 4-pentylsulfanylbutan-1-amine?
4-pentylsulfanylbutan-1-amine has a molecular weight of 175.34 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylsulfanylbutan-1-amine is sourced from PubChem (CID 82180242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).