tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate

C18H21NO2S — CID 138973606

IUPACtert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2S/c1-18(2,3)21-17(20)19-16(14-10-6-4-7-11-14)22-15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,19,20)/t16-/m1/s1
InChIKeyVQFNGQCTTTXENO-MRXNPFEDSA-N
MW315.44 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate

tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate (PubChem CID 138973606) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate
PubChem CID138973606
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Nametert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2S/c1-18(2,3)21-17(20)19-16(14-10-6-4-7-11-14)22-15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,19,20)/t16-/m1/s1
InChIKeyVQFNGQCTTTXENO-MRXNPFEDSA-N
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate (CID 138973606) is tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate?
The InChIKey is VQFNGQCTTTXENO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-18(2,3)21-17(20)19-16(14-10-6-4-7-11-14)22-15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,19,20)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate?
tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate has a molecular weight of 315.44 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate is sourced from PubChem (CID 138973606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).