2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile

C14H22N2OS — CID 107781707

IUPAC2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
SMILESCc1occc1SC(C)CC(C)(C#N)NC(C)C
InChIInChI=1S/C14H22N2OS/c1-10(2)16-14(5,9-15)8-11(3)18-13-6-7-17-12(13)4/h6-7,10-11,16H,8H2,1-5H3
InChIKeyBFIGJADRXYMLMV-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.74
Rot. Bonds6

About 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile

2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 107781707) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID107781707
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
SMILESCc1occc1SC(C)CC(C)(C#N)NC(C)C
InChIInChI=1S/C14H22N2OS/c1-10(2)16-14(5,9-15)8-11(3)18-13-6-7-17-12(13)4/h6-7,10-11,16H,8H2,1-5H3
InChIKeyBFIGJADRXYMLMV-UHFFFAOYSA-N
XLogP3.74
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile (CID 107781707) is 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile is Cc1occc1SC(C)CC(C)(C#N)NC(C)C.
What is the InChIKey of 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is BFIGJADRXYMLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-10(2)16-14(5,9-15)8-11(3)18-13-6-7-17-12(13)4/h6-7,10-11,16H,8H2,1-5H3.
What are the key properties of 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 266.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 107781707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).