(3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile

C10H19N3S — CID 91351827

IUPAC(3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile
SMILESCC(C)[C@@H](N)CN1CCSC[C@@H]1C#N
InChIInChI=1S/C10H19N3S/c1-8(2)10(12)6-13-3-4-14-7-9(13)5-11/h8-10H,3-4,6-7,12H2,1-2H3/t9-,10-/m0/s1
InChIKeyWCAPNHLBUWOIOW-UWVGGRQHSA-N
MW213.35 g/mol
LogP0.91
Rot. Bonds3

About (3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile

(3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile (PubChem CID 91351827) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is (3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile
PubChem CID91351827
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name(3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile
SMILESCC(C)[C@@H](N)CN1CCSC[C@@H]1C#N
InChIInChI=1S/C10H19N3S/c1-8(2)10(12)6-13-3-4-14-7-9(13)5-11/h8-10H,3-4,6-7,12H2,1-2H3/t9-,10-/m0/s1
InChIKeyWCAPNHLBUWOIOW-UWVGGRQHSA-N
XLogP0.91
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile?
The IUPAC name of (3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile (CID 91351827) is (3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile.
What is the SMILES notation for (3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile?
The canonical SMILES for (3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile is CC(C)[C@@H](N)CN1CCSC[C@@H]1C#N.
What is the InChIKey of (3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile?
The InChIKey is WCAPNHLBUWOIOW-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H19N3S/c1-8(2)10(12)6-13-3-4-14-7-9(13)5-11/h8-10H,3-4,6-7,12H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile?
(3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile has a molecular weight of 213.35 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2R)-2-amino-3-methylbutyl]thiomorpholine-3-carbonitrile is sourced from PubChem (CID 91351827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).