2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol

C34H37NO2S — CID 11828051

IUPAC2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol
SMILESCN(C)C(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(CS)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H37NO2S/c1-32(2)36-30(33(25-38,26-17-9-5-10-18-26)27-19-11-6-12-20-27)31(37-32)34(35(3)4,28-21-13-7-14-22-28)29-23-15-8-16-24-29/h5-24,30-31,38H,25H2,1-4H3/t30-,31-/m1/s1
InChIKeyPTCBABSKZRJCON-FIRIVFDPSA-N
MW523.74 g/mol
LogP6.93
Rot. Bonds8

About 2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol

2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol (PubChem CID 11828051) has the molecular formula C34H37NO2S and a molecular weight of 523.74 g/mol. Its IUPAC name is 2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol.

Molecular Properties

Compound Name2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol
PubChem CID11828051
Molecular FormulaC34H37NO2S
Molecular Weight523.74 g/mol
Exact Mass523.25
IUPAC Name2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol
SMILESCN(C)C(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(CS)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H37NO2S/c1-32(2)36-30(33(25-38,26-17-9-5-10-18-26)27-19-11-6-12-20-27)31(37-32)34(35(3)4,28-21-13-7-14-22-28)29-23-15-8-16-24-29/h5-24,30-31,38H,25H2,1-4H3/t30-,31-/m1/s1
InChIKeyPTCBABSKZRJCON-FIRIVFDPSA-N
XLogP6.93
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol?
The IUPAC name of 2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol (CID 11828051) is 2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol.
What is the SMILES notation for 2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol?
The canonical SMILES for 2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol is CN(C)C(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(CS)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol?
The InChIKey is PTCBABSKZRJCON-FIRIVFDPSA-N. The full InChI is InChI=1S/C34H37NO2S/c1-32(2)36-30(33(25-38,26-17-9-5-10-18-26)27-19-11-6-12-20-27)31(37-32)34(35(3)4,28-21-13-7-14-22-28)29-23-15-8-16-24-29/h5-24,30-31,38H,25H2,1-4H3/t30-,31-/m1/s1.
What are the key properties of 2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol?
2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol has a molecular weight of 523.74 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-diphenylethanethiol is sourced from PubChem (CID 11828051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).