(3-methyl-3-sulfanylbutyl) 3-methylbutanoate

C10H20O2S — CID 53425775

IUPAC(3-methyl-3-sulfanylbutyl) 3-methylbutanoate
SMILESCC(C)CC(=O)OCCC(C)(C)S
InChIInChI=1S/C10H20O2S/c1-8(2)7-9(11)12-6-5-10(3,4)13/h8,13H,5-7H2,1-4H3
InChIKeyOECQIVOKDHNGNJ-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.67
Rot. Bonds5

About (3-methyl-3-sulfanylbutyl) 3-methylbutanoate

(3-methyl-3-sulfanylbutyl) 3-methylbutanoate (PubChem CID 53425775) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is (3-methyl-3-sulfanylbutyl) 3-methylbutanoate.

Molecular Properties

Compound Name(3-methyl-3-sulfanylbutyl) 3-methylbutanoate
PubChem CID53425775
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name(3-methyl-3-sulfanylbutyl) 3-methylbutanoate
SMILESCC(C)CC(=O)OCCC(C)(C)S
InChIInChI=1S/C10H20O2S/c1-8(2)7-9(11)12-6-5-10(3,4)13/h8,13H,5-7H2,1-4H3
InChIKeyOECQIVOKDHNGNJ-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-sulfanylbutyl) 3-methylbutanoate?
The IUPAC name of (3-methyl-3-sulfanylbutyl) 3-methylbutanoate (CID 53425775) is (3-methyl-3-sulfanylbutyl) 3-methylbutanoate.
What is the SMILES notation for (3-methyl-3-sulfanylbutyl) 3-methylbutanoate?
The canonical SMILES for (3-methyl-3-sulfanylbutyl) 3-methylbutanoate is CC(C)CC(=O)OCCC(C)(C)S.
What is the InChIKey of (3-methyl-3-sulfanylbutyl) 3-methylbutanoate?
The InChIKey is OECQIVOKDHNGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-8(2)7-9(11)12-6-5-10(3,4)13/h8,13H,5-7H2,1-4H3.
What are the key properties of (3-methyl-3-sulfanylbutyl) 3-methylbutanoate?
(3-methyl-3-sulfanylbutyl) 3-methylbutanoate has a molecular weight of 204.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-sulfanylbutyl) 3-methylbutanoate is sourced from PubChem (CID 53425775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).