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

C8H16ClNOS — CID 106160680

IUPAC3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC/C=C/Cl
InChIInChI=1S/C8H16ClNOS/c1-7(8(6-11)12-2)10-5-3-4-9/h3-4,7-8,10-11H,5-6H2,1-2H3/b4-3+
InChIKeyHGAFGBDSBNDJBY-ONEGZZNKSA-N
MW209.74 g/mol
LogP1.44
Rot. Bonds6

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

3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106160680) has the molecular formula C8H16ClNOS and a molecular weight of 209.74 g/mol. Its IUPAC name is 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol
PubChem CID106160680
Molecular FormulaC8H16ClNOS
Molecular Weight209.74 g/mol
Exact Mass209.06
IUPAC Name3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC/C=C/Cl
InChIInChI=1S/C8H16ClNOS/c1-7(8(6-11)12-2)10-5-3-4-9/h3-4,7-8,10-11H,5-6H2,1-2H3/b4-3+
InChIKeyHGAFGBDSBNDJBY-ONEGZZNKSA-N
XLogP1.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.74
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol (CID 106160680) is 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NC/C=C/Cl.
What is the InChIKey of 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is HGAFGBDSBNDJBY-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H16ClNOS/c1-7(8(6-11)12-2)10-5-3-4-9/h3-4,7-8,10-11H,5-6H2,1-2H3/b4-3+.
What are the key properties of 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol?
3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 209.74 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106160680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).