methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate

C17H19NS2 — CID 10990280

IUPACmethyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate
SMILESCSC(=S)[C@H](C)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NS2/c1-13(17(19)20-2)16(14-9-5-3-6-10-14)18-15-11-7-4-8-12-15/h3-13,16,18H,1-2H3/t13-,16+/m1/s1
InChIKeyUSQDPWBDCXABGE-CJNGLKHVSA-N
MW301.48 g/mol
LogP5.17
Rot. Bonds5

About methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate

methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate (PubChem CID 10990280) has the molecular formula C17H19NS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate
PubChem CID10990280
Molecular FormulaC17H19NS2
Molecular Weight301.48 g/mol
Exact Mass301.10
IUPAC Namemethyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate
SMILESCSC(=S)[C@H](C)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NS2/c1-13(17(19)20-2)16(14-9-5-3-6-10-14)18-15-11-7-4-8-12-15/h3-13,16,18H,1-2H3/t13-,16+/m1/s1
InChIKeyUSQDPWBDCXABGE-CJNGLKHVSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate?
The IUPAC name of methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate (CID 10990280) is methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate.
What is the SMILES notation for methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate?
The canonical SMILES for methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate is CSC(=S)[C@H](C)[C@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate?
The InChIKey is USQDPWBDCXABGE-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H19NS2/c1-13(17(19)20-2)16(14-9-5-3-6-10-14)18-15-11-7-4-8-12-15/h3-13,16,18H,1-2H3/t13-,16+/m1/s1.
What are the key properties of methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate?
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate has a molecular weight of 301.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanedithioate is sourced from PubChem (CID 10990280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).