trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate

C24H32O2S — CID 166674255

IUPACtrans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H]1CS(c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H32O2S/c1-23(2,3)27(20-12-8-6-9-13-20,21-14-10-7-11-15-21)18-19-16-17-24(19,4)22(25)26-5/h6-15,19H,16-18H2,1-5H3/t19-,24+/m0/s1
InChIKeyDNAMSGLBHXRFBY-YADARESESA-N
MW384.59 g/mol
LogP6.30
Rot. Bonds5

About trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate

trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate (PubChem CID 166674255) has the molecular formula C24H32O2S and a molecular weight of 384.59 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate
PubChem CID166674255
Molecular FormulaC24H32O2S
Molecular Weight384.59 g/mol
Exact Mass384.21
IUPAC Nametrans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H]1CS(c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H32O2S/c1-23(2,3)27(20-12-8-6-9-13-20,21-14-10-7-11-15-21)18-19-16-17-24(19,4)22(25)26-5/h6-15,19H,16-18H2,1-5H3/t19-,24+/m0/s1
InChIKeyDNAMSGLBHXRFBY-YADARESESA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate (CID 166674255) is trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate is COC(=O)[C@]1(C)CC[C@H]1CS(c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate?
The InChIKey is DNAMSGLBHXRFBY-YADARESESA-N. The full InChI is InChI=1S/C24H32O2S/c1-23(2,3)27(20-12-8-6-9-13-20,21-14-10-7-11-15-21)18-19-16-17-24(19,4)22(25)26-5/h6-15,19H,16-18H2,1-5H3/t19-,24+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate?
trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate has a molecular weight of 384.59 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[[tert-butyl(diphenyl)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 166674255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).