(2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine

C9H20N2O2S — CID 159167098

IUPAC(2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine
SMILESCOC[C@@H](C)N.COC[C@@H](C)N=C=S
InChIInChI=1S/C5H9NOS.C4H11NO/c1-5(3-7-2)6-4-8;1-4(5)3-6-2/h5H,3H2,1-2H3;4H,3,5H2,1-2H3/t5-;4-/m11/s1
InChIKeyKLFBUAWKBQFUGN-ZYTCOCFOSA-N
MW220.34 g/mol
LogP1.10
Rot. Bonds5

About (2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine

(2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine (PubChem CID 159167098) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is (2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine.

Molecular Properties

Compound Name(2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine
PubChem CID159167098
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name(2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine
SMILESCOC[C@@H](C)N.COC[C@@H](C)N=C=S
InChIInChI=1S/C5H9NOS.C4H11NO/c1-5(3-7-2)6-4-8;1-4(5)3-6-2/h5H,3H2,1-2H3;4H,3,5H2,1-2H3/t5-;4-/m11/s1
InChIKeyKLFBUAWKBQFUGN-ZYTCOCFOSA-N
XLogP1.10
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine?
The IUPAC name of (2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine (CID 159167098) is (2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine.
What is the SMILES notation for (2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine?
The canonical SMILES for (2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine is COC[C@@H](C)N.COC[C@@H](C)N=C=S.
What is the InChIKey of (2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine?
The InChIKey is KLFBUAWKBQFUGN-ZYTCOCFOSA-N. The full InChI is InChI=1S/C5H9NOS.C4H11NO/c1-5(3-7-2)6-4-8;1-4(5)3-6-2/h5H,3H2,1-2H3;4H,3,5H2,1-2H3/t5-;4-/m11/s1.
What are the key properties of (2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine?
(2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine has a molecular weight of 220.34 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine is sourced from PubChem (CID 159167098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).