3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol

C9H18ClNOS — CID 106160647

IUPAC3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC/C=C/CCl
InChIInChI=1S/C9H18ClNOS/c1-8(9(7-12)13-2)11-6-4-3-5-10/h3-4,8-9,11-12H,5-7H2,1-2H3/b4-3+
InChIKeyLXPSWPVOKMKMQG-ONEGZZNKSA-N
MW223.77 g/mol
LogP1.48
Rot. Bonds7

About 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol

3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106160647) has the molecular formula C9H18ClNOS and a molecular weight of 223.77 g/mol. Its IUPAC name is 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol
PubChem CID106160647
Molecular FormulaC9H18ClNOS
Molecular Weight223.77 g/mol
Exact Mass223.08
IUPAC Name3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC/C=C/CCl
InChIInChI=1S/C9H18ClNOS/c1-8(9(7-12)13-2)11-6-4-3-5-10/h3-4,8-9,11-12H,5-7H2,1-2H3/b4-3+
InChIKeyLXPSWPVOKMKMQG-ONEGZZNKSA-N
XLogP1.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.77
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol (CID 106160647) is 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NC/C=C/CCl.
What is the InChIKey of 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is LXPSWPVOKMKMQG-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H18ClNOS/c1-8(9(7-12)13-2)11-6-4-3-5-10/h3-4,8-9,11-12H,5-7H2,1-2H3/b4-3+.
What are the key properties of 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol?
3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 223.77 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106160647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).