(2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile

C13H22N6S — CID 95628390

IUPAC(2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile
SMILESCN(C)CCn1nnnc1S[C@H](C#N)C1CCCCC1
InChIInChI=1S/C13H22N6S/c1-18(2)8-9-19-13(15-16-17-19)20-12(10-14)11-6-4-3-5-7-11/h11-12H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyWAJNSRZIQJZZKS-GFCCVEGCSA-N
MW294.43 g/mol
LogP1.80
Rot. Bonds6

About (2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile

(2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile (PubChem CID 95628390) has the molecular formula C13H22N6S and a molecular weight of 294.43 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile
PubChem CID95628390
Molecular FormulaC13H22N6S
Molecular Weight294.43 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile
SMILESCN(C)CCn1nnnc1S[C@H](C#N)C1CCCCC1
InChIInChI=1S/C13H22N6S/c1-18(2)8-9-19-13(15-16-17-19)20-12(10-14)11-6-4-3-5-7-11/h11-12H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyWAJNSRZIQJZZKS-GFCCVEGCSA-N
XLogP1.80
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile?
The IUPAC name of (2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile (CID 95628390) is (2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile?
The canonical SMILES for (2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile is CN(C)CCn1nnnc1S[C@H](C#N)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile?
The InChIKey is WAJNSRZIQJZZKS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H22N6S/c1-18(2)8-9-19-13(15-16-17-19)20-12(10-14)11-6-4-3-5-7-11/h11-12H,3-9H2,1-2H3/t12-/m1/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile?
(2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile has a molecular weight of 294.43 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetonitrile is sourced from PubChem (CID 95628390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).