2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile

C15H26N2S — CID 43296599

IUPAC2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(N(C)C2CCSC2)C1
InChIInChI=1S/C15H26N2S/c1-3-4-12-5-6-13(10-16)15(9-12)17(2)14-7-8-18-11-14/h12-15H,3-9,11H2,1-2H3
InChIKeyWLPOMUWCAIGRSQ-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.53
Rot. Bonds4

About 2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile

2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile (PubChem CID 43296599) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile
PubChem CID43296599
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(N(C)C2CCSC2)C1
InChIInChI=1S/C15H26N2S/c1-3-4-12-5-6-13(10-16)15(9-12)17(2)14-7-8-18-11-14/h12-15H,3-9,11H2,1-2H3
InChIKeyWLPOMUWCAIGRSQ-UHFFFAOYSA-N
XLogP3.53
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile (CID 43296599) is 2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)C(N(C)C2CCSC2)C1.
What is the InChIKey of 2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile?
The InChIKey is WLPOMUWCAIGRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-3-4-12-5-6-13(10-16)15(9-12)17(2)14-7-8-18-11-14/h12-15H,3-9,11H2,1-2H3.
What are the key properties of 2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile?
2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile has a molecular weight of 266.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiolan-3-yl)amino]-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43296599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).