(3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

C14H20N6OS — CID 129264858

IUPAC(3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1cnc(SC)nc1)c1nn[nH]n1
InChIInChI=1S/C14H20N6OS/c1-4-5-11(9(2)21)12(13-17-19-20-18-13)6-10-7-15-14(22-3)16-8-10/h7-8,11-12H,4-6H2,1-3H3,(H,17,18,19,20)/t11-,12+/m1/s1
InChIKeyVEDHKYSHRKNWGG-NEPJUHHUSA-N
MW320.42 g/mol
LogP2.04
Rot. Bonds8

About (3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

(3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (PubChem CID 129264858) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
PubChem CID129264858
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name(3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1cnc(SC)nc1)c1nn[nH]n1
InChIInChI=1S/C14H20N6OS/c1-4-5-11(9(2)21)12(13-17-19-20-18-13)6-10-7-15-14(22-3)16-8-10/h7-8,11-12H,4-6H2,1-3H3,(H,17,18,19,20)/t11-,12+/m1/s1
InChIKeyVEDHKYSHRKNWGG-NEPJUHHUSA-N
XLogP2.04
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The IUPAC name of (3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (CID 129264858) is (3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.
What is the SMILES notation for (3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The canonical SMILES for (3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is CCC[C@H](C(C)=O)[C@H](Cc1cnc(SC)nc1)c1nn[nH]n1.
What is the InChIKey of (3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The InChIKey is VEDHKYSHRKNWGG-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H20N6OS/c1-4-5-11(9(2)21)12(13-17-19-20-18-13)6-10-7-15-14(22-3)16-8-10/h7-8,11-12H,4-6H2,1-3H3,(H,17,18,19,20)/t11-,12+/m1/s1.
What are the key properties of (3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
(3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one has a molecular weight of 320.42 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is sourced from PubChem (CID 129264858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).