1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol

C9H19NOS — CID 106246962

IUPAC1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
SMILESC=CC(C)NCC(C)(O)CSC
InChIInChI=1S/C9H19NOS/c1-5-8(2)10-6-9(3,11)7-12-4/h5,8,10-11H,1,6-7H2,2-4H3
InChIKeyHQMMCFLTVPTXLI-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.26
Rot. Bonds6

About 1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol

1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 106246962) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID106246962
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
SMILESC=CC(C)NCC(C)(O)CSC
InChIInChI=1S/C9H19NOS/c1-5-8(2)10-6-9(3,11)7-12-4/h5,8,10-11H,1,6-7H2,2-4H3
InChIKeyHQMMCFLTVPTXLI-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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Related Compounds

5-Methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol
CID 166135843
1-[(1,1-Dioxo-2,3-dihydrothiophen-3-yl)amino]-2-methylpropan-2-ol
CID 65706578
3-[(1,1-Dioxo-2,3-dihydrothiophen-3-yl)amino]-2-methylbutan-2-ol
CID 65706918
3-[(Hex-5-EN-2-ylamino)methyl]thiolan-3-OL
CID 86790084
(3R)-3-[[[(2S)-hex-5-en-2-yl]amino]methyl]thiolan-3-ol
CID 99636835
(3R)-3-[[[(2R)-hex-5-en-2-yl]amino]methyl]thiolan-3-ol
CID 99636836
(3S)-3-[[[(2S)-hex-5-en-2-yl]amino]methyl]thiolan-3-ol
CID 99636837
(3S)-3-[[[(2R)-hex-5-en-2-yl]amino]methyl]thiolan-3-ol
CID 99636838
2-Methyl-1-(3-methylbut-2-enylamino)-3-methylsulfanylpropan-2-ol
CID 103096906
2-Methyl-1-(2-prop-2-enylsulfanylethylamino)propan-2-ol
CID 104039899
1-[2-(Hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol
CID 104582515
1-(Hex-5-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 104582605

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol (CID 106246962) is 1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol is C=CC(C)NCC(C)(O)CSC.
What is the InChIKey of 1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is HQMMCFLTVPTXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-5-8(2)10-6-9(3,11)7-12-4/h5,8,10-11H,1,6-7H2,2-4H3.
What are the key properties of 1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol?
1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-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 1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 106246962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).