4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid

C9H16O4S2 — CID 91235555

IUPAC4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid
SMILESCC(C)CCOC(=O)CC(S)(S)C(=O)O
InChIInChI=1S/C9H16O4S2/c1-6(2)3-4-13-7(10)5-9(14,15)8(11)12/h6,14-15H,3-5H2,1-2H3,(H,11,12)
InChIKeyIOVCHVZMNWLUAK-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.61
Rot. Bonds6

About 4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid

4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid (PubChem CID 91235555) has the molecular formula C9H16O4S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid
PubChem CID91235555
Molecular FormulaC9H16O4S2
Molecular Weight252.36 g/mol
Exact Mass252.05
IUPAC Name4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid
SMILESCC(C)CCOC(=O)CC(S)(S)C(=O)O
InChIInChI=1S/C9H16O4S2/c1-6(2)3-4-13-7(10)5-9(14,15)8(11)12/h6,14-15H,3-5H2,1-2H3,(H,11,12)
InChIKeyIOVCHVZMNWLUAK-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid
CID 14228650
2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
CID 91461249
3-methylbutyl 2-propan-2-yloxyacetate
CID 59502419
bis(3-methylbutyl) tetradecanedioate
CID 87116358
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 3-methyl-2-sulfanylbutanoate
CID 107018436
2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
CID 57202719
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid
CID 90961121
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid?
The IUPAC name of 4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid (CID 91235555) is 4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid.
What is the SMILES notation for 4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid?
The canonical SMILES for 4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid is CC(C)CCOC(=O)CC(S)(S)C(=O)O.
What is the InChIKey of 4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid?
The InChIKey is IOVCHVZMNWLUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S2/c1-6(2)3-4-13-7(10)5-9(14,15)8(11)12/h6,14-15H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid?
4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid has a molecular weight of 252.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid is sourced from PubChem (CID 91235555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).