(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine

C20H25NO2S — CID 11290855

IUPAC(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine
SMILESCC1(C)OC[C@H]([C@@H](CSc2ccccc2)NCc2ccccc2)O1
InChIInChI=1S/C20H25NO2S/c1-20(2)22-14-19(23-20)18(15-24-17-11-7-4-8-12-17)21-13-16-9-5-3-6-10-16/h3-12,18-19,21H,13-15H2,1-2H3/t18-,19-/m1/s1
InChIKeyCBUGKVDQGUMWCU-RTBURBONSA-N
MW343.49 g/mol
LogP4.09
Rot. Bonds7

About (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine

(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine (PubChem CID 11290855) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound Name(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine
PubChem CID11290855
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine
SMILESCC1(C)OC[C@H]([C@@H](CSc2ccccc2)NCc2ccccc2)O1
InChIInChI=1S/C20H25NO2S/c1-20(2)22-14-19(23-20)18(15-24-17-11-7-4-8-12-17)21-13-16-9-5-3-6-10-16/h3-12,18-19,21H,13-15H2,1-2H3/t18-,19-/m1/s1
InChIKeyCBUGKVDQGUMWCU-RTBURBONSA-N
XLogP4.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine?
The IUPAC name of (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine (CID 11290855) is (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine.
What is the SMILES notation for (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine?
The canonical SMILES for (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine is CC1(C)OC[C@H]([C@@H](CSc2ccccc2)NCc2ccccc2)O1.
What is the InChIKey of (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine?
The InChIKey is CBUGKVDQGUMWCU-RTBURBONSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-20(2)22-14-19(23-20)18(15-24-17-11-7-4-8-12-17)21-13-16-9-5-3-6-10-16/h3-12,18-19,21H,13-15H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine?
(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine has a molecular weight of 343.49 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanamine is sourced from PubChem (CID 11290855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).