3-(3-methylbut-3-enylsulfanyl)propanoic acid

C8H14O2S — CID 114471335

IUPAC3-(3-methylbut-3-enylsulfanyl)propanoic acid
SMILESC=C(C)CCSCCC(=O)O
InChIInChI=1S/C8H14O2S/c1-7(2)3-5-11-6-4-8(9)10/h1,3-6H2,2H3,(H,9,10)
InChIKeyUPAHYSPAVQEANU-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.16
Rot. Bonds6

About 3-(3-methylbut-3-enylsulfanyl)propanoic acid

3-(3-methylbut-3-enylsulfanyl)propanoic acid (PubChem CID 114471335) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 3-(3-methylbut-3-enylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(3-methylbut-3-enylsulfanyl)propanoic acid
PubChem CID114471335
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name3-(3-methylbut-3-enylsulfanyl)propanoic acid
SMILESC=C(C)CCSCCC(=O)O
InChIInChI=1S/C8H14O2S/c1-7(2)3-5-11-6-4-8(9)10/h1,3-6H2,2H3,(H,9,10)
InChIKeyUPAHYSPAVQEANU-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
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 ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Methylprop-2-en-1-yl)sulfanyl]acetic acid
CID 24710674
2-Methylthio-3-methylbut-3-enoic acid
CID 129804061
2-(Butylthiomethyl)acrylic acid
CID 18755061
3-Butylsulfanyl-2-methylidenebutanoic acid
CID 22755387
3-(2-Methylprop-2-enylsulfanyl)propanoic acid
CID 24692277
4-Butylsulfanyl-2-methylidenebutanoic acid
CID 53966708
4-(3-Methylbut-3-enoylsulfanyl)butanoic acid
CID 59205585
3-(3-Hydroxybut-3-enylsulfanyl)propanoic acid
CID 59294158
2-(4-Methyl-2,3-dihydrothiopyran-6-yl)acetic acid
CID 59683416
2-[(Tert-butylsulfanyl)methyl]prop-2-enoic acid
CID 64115208
3-But-3-enylsulfanyl-2-methylpropanoic acid
CID 64914308
3-(2-Methylidenebutylsulfanyl)propanoic acid
CID 66044217

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-3-enylsulfanyl)propanoic acid?
The IUPAC name of 3-(3-methylbut-3-enylsulfanyl)propanoic acid (CID 114471335) is 3-(3-methylbut-3-enylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(3-methylbut-3-enylsulfanyl)propanoic acid?
The canonical SMILES for 3-(3-methylbut-3-enylsulfanyl)propanoic acid is C=C(C)CCSCCC(=O)O.
What is the InChIKey of 3-(3-methylbut-3-enylsulfanyl)propanoic acid?
The InChIKey is UPAHYSPAVQEANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-7(2)3-5-11-6-4-8(9)10/h1,3-6H2,2H3,(H,9,10).
What are the key properties of 3-(3-methylbut-3-enylsulfanyl)propanoic acid?
3-(3-methylbut-3-enylsulfanyl)propanoic acid has a molecular weight of 174.26 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-3-enylsulfanyl)propanoic acid is sourced from PubChem (CID 114471335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).