(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate

C13H18O3S — CID 107019178

IUPAC(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1cccc(S)c1
InChIInChI=1S/C13H18O3S/c1-13(2,15-3)7-8-16-12(14)10-5-4-6-11(17)9-10/h4-6,9,17H,7-8H2,1-3H3
InChIKeyZACIWBVKZUJFDT-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.95
Rot. Bonds5

About (3-methoxy-3-methylbutyl) 3-sulfanylbenzoate

(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate (PubChem CID 107019178) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 3-sulfanylbenzoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
PubChem CID107019178
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1cccc(S)c1
InChIInChI=1S/C13H18O3S/c1-13(2,15-3)7-8-16-12(14)10-5-4-6-11(17)9-10/h4-6,9,17H,7-8H2,1-3H3
InChIKeyZACIWBVKZUJFDT-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
CID 106668652
2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate
CID 107019065
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
(3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate
CID 102979052
2-phenoxyethyl 3-sulfanylbenzoate
CID 107018511
(3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate
CID 173266553
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
(3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate
CID 107019177
methoxymethane;3-sulfanylbenzoic acid
CID 21139471
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
CID 102978979
(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403
(3-methoxy-3-methylbutyl) 4-(2-hydroxyethylamino)benzoate
CID 102979001

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 3-sulfanylbenzoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 3-sulfanylbenzoate (CID 107019178) is (3-methoxy-3-methylbutyl) 3-sulfanylbenzoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 3-sulfanylbenzoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 3-sulfanylbenzoate is COC(C)(C)CCOC(=O)c1cccc(S)c1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 3-sulfanylbenzoate?
The InChIKey is ZACIWBVKZUJFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-13(2,15-3)7-8-16-12(14)10-5-4-6-11(17)9-10/h4-6,9,17H,7-8H2,1-3H3.
What are the key properties of (3-methoxy-3-methylbutyl) 3-sulfanylbenzoate?
(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate has a molecular weight of 254.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 3-sulfanylbenzoate is sourced from PubChem (CID 107019178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).