5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol

C10H21NOS — CID 107207389

IUPAC5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol
SMILESCN(C/C=C/CS)CCCCCO
InChIInChI=1S/C10H21NOS/c1-11(8-4-6-10-13)7-3-2-5-9-12/h4,6,12-13H,2-3,5,7-10H2,1H3/b6-4+
InChIKeyQCIJCPYWGDPWRR-GQCTYLIASA-N
MW203.35 g/mol
LogP1.57
Rot. Bonds8

About 5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol

5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol (PubChem CID 107207389) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is 5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol.

Molecular Properties

Compound Name5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol
PubChem CID107207389
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC Name5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol
SMILESCN(C/C=C/CS)CCCCCO
InChIInChI=1S/C10H21NOS/c1-11(8-4-6-10-13)7-3-2-5-9-12/h4,6,12-13H,2-3,5,7-10H2,1H3/b6-4+
InChIKeyQCIJCPYWGDPWRR-GQCTYLIASA-N
XLogP1.57
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[6-hydroxyhexyl(methyl)amino]octan-1-ol
CID 19982345
5-[methyl(6-sulfanylhexyl)amino]pentan-1-ol
CID 107207379
4-[methyl(octyl)amino]butan-1-ol
CID 87238675
2-[methyl-[(Z)-pent-2-enyl]amino]ethanol
CID 90058860
2-[methyl(9-sulfanylnonyl)amino]ethanol
CID 105344075
1-[5-hydroxypentyl(methyl)amino]propan-2-one
CID 107201025
3-[aminomethyl(methyl)amino]propan-1-ol
CID 169233831
5-[2-chloroprop-2-enyl(methyl)amino]pentan-1-ol
CID 107203875
8-[4-hydroxybutyl(methyl)amino]octanoic acid
CID 170273810
2-[[(E)-but-2-enyl]-methylamino]ethanol;ethane
CID 144566611
1-[[5-hydroxypentyl(methyl)amino]methyl]cyclohexane-1-carbaldehyde
CID 107204515
3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
CID 90429262

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol?
The IUPAC name of 5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol (CID 107207389) is 5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol.
What is the SMILES notation for 5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol?
The canonical SMILES for 5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol is CN(C/C=C/CS)CCCCCO.
What is the InChIKey of 5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol?
The InChIKey is QCIJCPYWGDPWRR-GQCTYLIASA-N. The full InChI is InChI=1S/C10H21NOS/c1-11(8-4-6-10-13)7-3-2-5-9-12/h4,6,12-13H,2-3,5,7-10H2,1H3/b6-4+.
What are the key properties of 5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol?
5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol has a molecular weight of 203.35 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol is sourced from PubChem (CID 107207389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).