benzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate

C22H25NO4S2 — CID 134864405

IUPACbenzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@@H](OC(=S)SC)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4S2/c1-25-18-10-8-16(9-11-18)14-19-20(27-22(28)29-2)12-13-23(19)21(24)26-15-17-6-4-3-5-7-17/h3-11,19-20H,12-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyPVYWXKUUMTZXGZ-UXHICEINSA-N
MW431.58 g/mol
LogP4.68
Rot. Bonds6

About benzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate

benzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate (PubChem CID 134864405) has the molecular formula C22H25NO4S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
PubChem CID134864405
Molecular FormulaC22H25NO4S2
Molecular Weight431.58 g/mol
Exact Mass431.12
IUPAC Namebenzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@@H](OC(=S)SC)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4S2/c1-25-18-10-8-16(9-11-18)14-19-20(27-22(28)29-2)12-13-23(19)21(24)26-15-17-6-4-3-5-7-17/h3-11,19-20H,12-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyPVYWXKUUMTZXGZ-UXHICEINSA-N
XLogP4.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate (CID 134864405) is benzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate is COc1ccc(C[C@@H]2[C@@H](OC(=S)SC)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate?
The InChIKey is PVYWXKUUMTZXGZ-UXHICEINSA-N. The full InChI is InChI=1S/C22H25NO4S2/c1-25-18-10-8-16(9-11-18)14-19-20(27-22(28)29-2)12-13-23(19)21(24)26-15-17-6-4-3-5-7-17/h3-11,19-20H,12-15H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of benzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate?
benzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-[(4-methoxyphenyl)methyl]-3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 134864405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).