2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate

C20H26O4S — CID 21362927

IUPAC2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
SMILESCC(C)(OC(=O)c1ccc(OCC2CO2)cc1)C1CCC2(C)SC2C1
InChIInChI=1S/C20H26O4S/c1-19(2,14-8-9-20(3)17(10-14)25-20)24-18(21)13-4-6-15(7-5-13)22-11-16-12-23-16/h4-7,14,16-17H,8-12H2,1-3H3
InChIKeyLDNWYNQQFWYAPM-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.07
Rot. Bonds6

About 2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate

2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate (PubChem CID 21362927) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is 2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
PubChem CID21362927
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
SMILESCC(C)(OC(=O)c1ccc(OCC2CO2)cc1)C1CCC2(C)SC2C1
InChIInChI=1S/C20H26O4S/c1-19(2,14-8-9-20(3)17(10-14)25-20)24-18(21)13-4-6-15(7-5-13)22-11-16-12-23-16/h4-7,14,16-17H,8-12H2,1-3H3
InChIKeyLDNWYNQQFWYAPM-UHFFFAOYSA-N
XLogP4.07
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
CID 20607537
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate
CID 101117206
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495905
[6-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59318800
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906
2,2-dimethyl-4-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-dioxolane
CID 89180979
methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate
CID 69176328
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate?
The IUPAC name of 2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate (CID 21362927) is 2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate.
What is the SMILES notation for 2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate?
The canonical SMILES for 2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate is CC(C)(OC(=O)c1ccc(OCC2CO2)cc1)C1CCC2(C)SC2C1.
What is the InChIKey of 2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate?
The InChIKey is LDNWYNQQFWYAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4S/c1-19(2,14-8-9-20(3)17(10-14)25-20)24-18(21)13-4-6-15(7-5-13)22-11-16-12-23-16/h4-7,14,16-17H,8-12H2,1-3H3.
What are the key properties of 2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate?
2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate has a molecular weight of 362.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-7-thiabicyclo[4.1.0]heptan-3-yl)propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate is sourced from PubChem (CID 21362927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).