S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate

C21H25NO3S — CID 10044748

IUPACS-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate
SMILESCc1ccc(SC(=O)[C@H](NCc2ccccc2)[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C21H25NO3S/c1-15-9-11-17(12-10-15)26-20(23)19(18-14-24-21(2,3)25-18)22-13-16-7-5-4-6-8-16/h4-12,18-19,22H,13-14H2,1-3H3/t18-,19-/m1/s1
InChIKeyRDJFZLOZHWAHHO-RTBURBONSA-N
MW371.50 g/mol
LogP3.92
Rot. Bonds6

About S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate

S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate (PubChem CID 10044748) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate
PubChem CID10044748
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC NameS-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate
SMILESCc1ccc(SC(=O)[C@H](NCc2ccccc2)[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C21H25NO3S/c1-15-9-11-17(12-10-15)26-20(23)19(18-14-24-21(2,3)25-18)22-13-16-7-5-4-6-8-16/h4-12,18-19,22H,13-14H2,1-3H3/t18-,19-/m1/s1
InChIKeyRDJFZLOZHWAHHO-RTBURBONSA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate?
The IUPAC name of S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate (CID 10044748) is S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate.
What is the SMILES notation for S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate?
The canonical SMILES for S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate is Cc1ccc(SC(=O)[C@H](NCc2ccccc2)[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate?
The InChIKey is RDJFZLOZHWAHHO-RTBURBONSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-15-9-11-17(12-10-15)26-20(23)19(18-14-24-21(2,3)25-18)22-13-16-7-5-4-6-8-16/h4-12,18-19,22H,13-14H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate?
S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate has a molecular weight of 371.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanethioate is sourced from PubChem (CID 10044748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).