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

C9H19NOS — CID 106160461

IUPAC3-[[(E)-but-2-enyl]amino]-2-methylsulfanylbutan-1-ol
SMILESC/C=C/CNC(C)C(CO)SC
InChIInChI=1S/C9H19NOS/c1-4-5-6-10-8(2)9(7-11)12-3/h4-5,8-11H,6-7H2,1-3H3/b5-4+
InChIKeyUOQZHLYVDAREJS-SNAWJCMRSA-N
MW189.32 g/mol
LogP1.26
Rot. Bonds6

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

3-[[(E)-but-2-enyl]amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106160461) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 3-[[(E)-but-2-enyl]amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[(E)-but-2-enyl]amino]-2-methylsulfanylbutan-1-ol
PubChem CID106160461
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name3-[[(E)-but-2-enyl]amino]-2-methylsulfanylbutan-1-ol
SMILESC/C=C/CNC(C)C(CO)SC
InChIInChI=1S/C9H19NOS/c1-4-5-6-10-8(2)9(7-11)12-3/h4-5,8-11H,6-7H2,1-3H3/b5-4+
InChIKeyUOQZHLYVDAREJS-SNAWJCMRSA-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-[[(E)-but-2-enyl]amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[(E)-but-2-enyl]amino]-2-methylsulfanylbutan-1-ol (CID 106160461) is 3-[[(E)-but-2-enyl]amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[(E)-but-2-enyl]amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[(E)-but-2-enyl]amino]-2-methylsulfanylbutan-1-ol is C/C=C/CNC(C)C(CO)SC.
What is the InChIKey of 3-[[(E)-but-2-enyl]amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is UOQZHLYVDAREJS-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H19NOS/c1-4-5-6-10-8(2)9(7-11)12-3/h4-5,8-11H,6-7H2,1-3H3/b5-4+.
What are the key properties of 3-[[(E)-but-2-enyl]amino]-2-methylsulfanylbutan-1-ol?
3-[[(E)-but-2-enyl]amino]-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-[[(E)-but-2-enyl]amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106160461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).