4-(3-hydroxybut-3-enylsulfanyl)butan-2-one

C8H14O2S — CID 138535754

IUPAC4-(3-hydroxybut-3-enylsulfanyl)butan-2-one
SMILESC=C(O)CCSCCC(C)=O
InChIInChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h9H,1,3-6H2,2H3
InChIKeyJBXDQFKHZUVLDK-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.16
Rot. Bonds6

About 4-(3-hydroxybut-3-enylsulfanyl)butan-2-one

4-(3-hydroxybut-3-enylsulfanyl)butan-2-one (PubChem CID 138535754) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 4-(3-hydroxybut-3-enylsulfanyl)butan-2-one.

Molecular Properties

Compound Name4-(3-hydroxybut-3-enylsulfanyl)butan-2-one
PubChem CID138535754
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name4-(3-hydroxybut-3-enylsulfanyl)butan-2-one
SMILESC=C(O)CCSCCC(C)=O
InChIInChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h9H,1,3-6H2,2H3
InChIKeyJBXDQFKHZUVLDK-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylsulfanylethylsulfanyl)butan-2-one
CID 130647594
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
3-(2-oxopropylsulfanyl)propanoic acid
CID 12024482
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697
hexane-2,5-dione
CID 8035
sodium;hydride;4-methylsulfanylbutan-2-one
CID 175274491
2-methylprop-2-enoic acid;pentan-2-one
CID 159816457
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
10-propylsulfanyldecan-2-one
CID 158917708
2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide
CID 165044395
2-methylidene-7-oxooctanoic acid
CID 87625234

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybut-3-enylsulfanyl)butan-2-one?
The IUPAC name of 4-(3-hydroxybut-3-enylsulfanyl)butan-2-one (CID 138535754) is 4-(3-hydroxybut-3-enylsulfanyl)butan-2-one.
What is the SMILES notation for 4-(3-hydroxybut-3-enylsulfanyl)butan-2-one?
The canonical SMILES for 4-(3-hydroxybut-3-enylsulfanyl)butan-2-one is C=C(O)CCSCCC(C)=O.
What is the InChIKey of 4-(3-hydroxybut-3-enylsulfanyl)butan-2-one?
The InChIKey is JBXDQFKHZUVLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h9H,1,3-6H2,2H3.
What are the key properties of 4-(3-hydroxybut-3-enylsulfanyl)butan-2-one?
4-(3-hydroxybut-3-enylsulfanyl)butan-2-one has a molecular weight of 174.26 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybut-3-enylsulfanyl)butan-2-one is sourced from PubChem (CID 138535754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).