ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C23H30F2O4S — CID 130438328

IUPACditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C(CSc2ccc(F)c(F)c2)CC2C(C(=O)OC(C)(C)C)C21
InChIInChI=1S/C23H30F2O4S/c1-22(2,3)28-20(26)17-12(11-30-13-7-8-15(24)16(25)10-13)9-14-18(17)19(14)21(27)29-23(4,5)6/h7-8,10,12,14,17-19H,9,11H2,1-6H3
InChIKeyIOVIWOQGONFFAR-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.24
Rot. Bonds5

About ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate

ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 130438328) has the molecular formula C23H30F2O4S and a molecular weight of 440.55 g/mol. Its IUPAC name is ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID130438328
Molecular FormulaC23H30F2O4S
Molecular Weight440.55 g/mol
Exact Mass440.18
IUPAC Nameditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C(CSc2ccc(F)c(F)c2)CC2C(C(=O)OC(C)(C)C)C21
InChIInChI=1S/C23H30F2O4S/c1-22(2,3)28-20(26)17-12(11-30-13-7-8-15(24)16(25)10-13)9-14-18(17)19(14)21(27)29-23(4,5)6/h7-8,10,12,14,17-19H,9,11H2,1-6H3
InChIKeyIOVIWOQGONFFAR-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 130438328) is ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CC(C)(C)OC(=O)C1C(CSc2ccc(F)c(F)c2)CC2C(C(=O)OC(C)(C)C)C21.
What is the InChIKey of ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is IOVIWOQGONFFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O4S/c1-22(2,3)28-20(26)17-12(11-30-13-7-8-15(24)16(25)10-13)9-14-18(17)19(14)21(27)29-23(4,5)6/h7-8,10,12,14,17-19H,9,11H2,1-6H3.
What are the key properties of ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 440.55 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 130438328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).