(4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane

C33H28N2O2S2 — CID 15347755

IUPAC(4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@@H](C(N=C=S)(c2ccccc2)c2ccccc2)[C@H](C(N=C=S)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C33H28N2O2S2/c1-31(2)36-29(32(34-23-38,25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(37-31)33(35-24-39,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,1-2H3/t29-,30-/m1/s1
InChIKeyVDCMCJZOVJZCRB-LOYHVIPDSA-N
MW548.73 g/mol
LogP7.60
Rot. Bonds8

About (4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane

(4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 15347755) has the molecular formula C33H28N2O2S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is (4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID15347755
Molecular FormulaC33H28N2O2S2
Molecular Weight548.73 g/mol
Exact Mass548.16
IUPAC Name(4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@@H](C(N=C=S)(c2ccccc2)c2ccccc2)[C@H](C(N=C=S)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C33H28N2O2S2/c1-31(2)36-29(32(34-23-38,25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(37-31)33(35-24-39,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,1-2H3/t29-,30-/m1/s1
InChIKeyVDCMCJZOVJZCRB-LOYHVIPDSA-N
XLogP7.60
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane 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 (4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane (CID 15347755) is (4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)O[C@@H](C(N=C=S)(c2ccccc2)c2ccccc2)[C@H](C(N=C=S)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of (4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is VDCMCJZOVJZCRB-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H28N2O2S2/c1-31(2)36-29(32(34-23-38,25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(37-31)33(35-24-39,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,1-2H3/t29-,30-/m1/s1.
What are the key properties of (4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane?
(4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 548.73 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-bis[isothiocyanato(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 15347755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).