3-methylbutyl 3-methyl-2-sulfanylbutanoate

C10H20O2S — CID 107018436

IUPAC3-methylbutyl 3-methyl-2-sulfanylbutanoate
SMILESCC(C)CCOC(=O)C(S)C(C)C
InChIInChI=1S/C10H20O2S/c1-7(2)5-6-12-10(11)9(13)8(3)4/h7-9,13H,5-6H2,1-4H3
InChIKeyYQKWVZUUFMCJGO-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.53
Rot. Bonds5

About 3-methylbutyl 3-methyl-2-sulfanylbutanoate

3-methylbutyl 3-methyl-2-sulfanylbutanoate (PubChem CID 107018436) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 3-methylbutyl 3-methyl-2-sulfanylbutanoate.

Molecular Properties

Compound Name3-methylbutyl 3-methyl-2-sulfanylbutanoate
PubChem CID107018436
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name3-methylbutyl 3-methyl-2-sulfanylbutanoate
SMILESCC(C)CCOC(=O)C(S)C(C)C
InChIInChI=1S/C10H20O2S/c1-7(2)5-6-12-10(11)9(13)8(3)4/h7-9,13H,5-6H2,1-4H3
InChIKeyYQKWVZUUFMCJGO-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 3-methyl-2-sulfanylbutanoate
CID 107018500
3-methylbutyl 2,3,4-trimethylpentanoate
CID 118374858
2-butoxyethyl 3-methyl-2-sulfanylbutanoate
CID 107018535
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 2-hydroxybutanoate
CID 14923813
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
3-methylbutyl acetate;oxophosphanium
CID 159706016
3-methylbutyl (2S)-2-amino-3-methylpentanoate
CID 61279066
3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748426
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
4-(3-methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid
CID 91235555
3-methylbutyl 2,3,3,4-tetramethylpentanoate
CID 91159901

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-methyl-2-sulfanylbutanoate?
The IUPAC name of 3-methylbutyl 3-methyl-2-sulfanylbutanoate (CID 107018436) is 3-methylbutyl 3-methyl-2-sulfanylbutanoate.
What is the SMILES notation for 3-methylbutyl 3-methyl-2-sulfanylbutanoate?
The canonical SMILES for 3-methylbutyl 3-methyl-2-sulfanylbutanoate is CC(C)CCOC(=O)C(S)C(C)C.
What is the InChIKey of 3-methylbutyl 3-methyl-2-sulfanylbutanoate?
The InChIKey is YQKWVZUUFMCJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-7(2)5-6-12-10(11)9(13)8(3)4/h7-9,13H,5-6H2,1-4H3.
What are the key properties of 3-methylbutyl 3-methyl-2-sulfanylbutanoate?
3-methylbutyl 3-methyl-2-sulfanylbutanoate has a molecular weight of 204.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-methyl-2-sulfanylbutanoate is sourced from PubChem (CID 107018436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).