methyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate

C16H17NO3S — CID 11034025

IUPACmethyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate
SMILESCOC(=O)N[C@H](C[S@](=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-20-16(18)17-15(13-8-4-2-5-9-13)12-21(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,17,18)/t15-,21+/m1/s1
InChIKeySIGRUOSEWOVRGP-VFNWGFHPSA-N
MW303.38 g/mol
LogP2.89
Rot. Bonds5

About methyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate

methyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate (PubChem CID 11034025) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate
PubChem CID11034025
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate
SMILESCOC(=O)N[C@H](C[S@](=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-20-16(18)17-15(13-8-4-2-5-9-13)12-21(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,17,18)/t15-,21+/m1/s1
InChIKeySIGRUOSEWOVRGP-VFNWGFHPSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-(1,2-diphenylethyl)carbamate
CID 139785732
N-[2-(benzenesulfinyl)-1-phenylethyl]propan-1-amine
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tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate
CID 102450282
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
N-ethyl-2-(4-methylphenyl)sulfinyl-1-phenylethanamine
CID 64658277
methanol;methyl N-[(1S)-2-oxo-1-phenylethyl]carbamate
CID 144634454
N-methyl-2-(3-methylphenyl)sulfinyl-1-phenylethanamine
CID 64657051
(2S)-1-[(S)-phenylsulfinyl]propan-2-ol
CID 11206200
(2R)-1-(benzenesulfinyl)propan-2-ol
CID 101158828
tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate
CID 101080145
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
N-[2-(4-fluorophenyl)sulfinyl-1-phenylethyl]propan-1-amine
CID 64657503

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate (CID 11034025) is methyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate is COC(=O)N[C@H](C[S@](=O)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate?
The InChIKey is SIGRUOSEWOVRGP-VFNWGFHPSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-20-16(18)17-15(13-8-4-2-5-9-13)12-21(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,17,18)/t15-,21+/m1/s1.
What are the key properties of methyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate?
methyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate has a molecular weight of 303.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-phenyl-2-[(S)-phenylsulfinyl]ethyl]carbamate is sourced from PubChem (CID 11034025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).