N-but-1-enylsulfanylbutan-1-amine

C8H17NS — CID 90294735

IUPACN-but-1-enylsulfanylbutan-1-amine
SMILESCCC=CSNCCCC
InChIInChI=1S/C8H17NS/c1-3-5-7-9-10-8-6-4-2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyMRCMYHXHCPSKCL-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.95
Rot. Bonds6

About N-but-1-enylsulfanylbutan-1-amine

N-but-1-enylsulfanylbutan-1-amine (PubChem CID 90294735) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is N-but-1-enylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-but-1-enylsulfanylbutan-1-amine
PubChem CID90294735
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC NameN-but-1-enylsulfanylbutan-1-amine
SMILESCCC=CSNCCCC
InChIInChI=1S/C8H17NS/c1-3-5-7-9-10-8-6-4-2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyMRCMYHXHCPSKCL-UHFFFAOYSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-1-enylsulfanylbutan-1-amine?
The IUPAC name of N-but-1-enylsulfanylbutan-1-amine (CID 90294735) is N-but-1-enylsulfanylbutan-1-amine.
What is the SMILES notation for N-but-1-enylsulfanylbutan-1-amine?
The canonical SMILES for N-but-1-enylsulfanylbutan-1-amine is CCC=CSNCCCC.
What is the InChIKey of N-but-1-enylsulfanylbutan-1-amine?
The InChIKey is MRCMYHXHCPSKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-3-5-7-9-10-8-6-4-2/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of N-but-1-enylsulfanylbutan-1-amine?
N-but-1-enylsulfanylbutan-1-amine has a molecular weight of 159.30 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-enylsulfanylbutan-1-amine is sourced from PubChem (CID 90294735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).