3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol

C9H19NOS — CID 106160542

IUPAC3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol
SMILESC=CC(C)NC(C)C(CO)SC
InChIInChI=1S/C9H19NOS/c1-5-7(2)10-8(3)9(6-11)12-4/h5,7-11H,1,6H2,2-4H3
InChIKeyQYFMUSMZDHSVSF-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.26
Rot. Bonds6

About 3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol

3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol (PubChem CID 106160542) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol
PubChem CID106160542
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol
SMILESC=CC(C)NC(C)C(CO)SC
InChIInChI=1S/C9H19NOS/c1-5-7(2)10-8(3)9(6-11)12-4/h5,7-11H,1,6H2,2-4H3
InChIKeyQYFMUSMZDHSVSF-UHFFFAOYSA-N
XLogP1.26
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol (CID 106160542) is 3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol is C=CC(C)NC(C)C(CO)SC.
What is the InChIKey of 3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol?
The InChIKey is QYFMUSMZDHSVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-5-7(2)10-8(3)9(6-11)12-4/h5,7-11H,1,6H2,2-4H3.
What are the key properties of 3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol?
3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol has a molecular weight of 189.32 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-en-2-ylamino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106160542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).