3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid

C10H18O2S — CID 105353997

IUPAC3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid
SMILESC=C(C)CCSC(C(=O)O)C(C)C
InChIInChI=1S/C10H18O2S/c1-7(2)5-6-13-9(8(3)4)10(11)12/h8-9H,1,5-6H2,2-4H3,(H,11,12)
InChIKeyYDEFOXOSZZZZTJ-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.80
Rot. Bonds6

About 3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid

3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid (PubChem CID 105353997) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid
PubChem CID105353997
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid
SMILESC=C(C)CCSC(C(=O)O)C(C)C
InChIInChI=1S/C10H18O2S/c1-7(2)5-6-13-9(8(3)4)10(11)12/h8-9H,1,5-6H2,2-4H3,(H,11,12)
InChIKeyYDEFOXOSZZZZTJ-UHFFFAOYSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471334
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid
CID 105353844
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid
CID 105353661
2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354164
2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 105354037
2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid
CID 105353850
2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
CID 87340152
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
(2S)-2,5-dimethylhex-5-enoic acid
CID 94864508
3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106449636
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid?
The IUPAC name of 3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid (CID 105353997) is 3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid is C=C(C)CCSC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid?
The InChIKey is YDEFOXOSZZZZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-7(2)5-6-13-9(8(3)4)10(11)12/h8-9H,1,5-6H2,2-4H3,(H,11,12).
What are the key properties of 3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid?
3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid has a molecular weight of 202.32 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid is sourced from PubChem (CID 105353997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).