1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile

C14H22N2O3S2 — CID 66384599

IUPAC1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile
SMILESCS(=O)(=O)C1CSCCN1C(=O)C1(C#N)CCCCCC1
InChIInChI=1S/C14H22N2O3S2/c1-21(18,19)12-10-20-9-8-16(12)13(17)14(11-15)6-4-2-3-5-7-14/h12H,2-10H2,1H3
InChIKeyWUPQFRYIXDFHBT-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.80
Rot. Bonds2

About 1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile

1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile (PubChem CID 66384599) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile
PubChem CID66384599
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Name1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile
SMILESCS(=O)(=O)C1CSCCN1C(=O)C1(C#N)CCCCCC1
InChIInChI=1S/C14H22N2O3S2/c1-21(18,19)12-10-20-9-8-16(12)13(17)14(11-15)6-4-2-3-5-7-14/h12H,2-10H2,1H3
InChIKeyWUPQFRYIXDFHBT-UHFFFAOYSA-N
XLogP1.80
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile (CID 66384599) is 1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile is CS(=O)(=O)C1CSCCN1C(=O)C1(C#N)CCCCCC1.
What is the InChIKey of 1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile?
The InChIKey is WUPQFRYIXDFHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-21(18,19)12-10-20-9-8-16(12)13(17)14(11-15)6-4-2-3-5-7-14/h12H,2-10H2,1H3.
What are the key properties of 1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile?
1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile has a molecular weight of 330.48 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 66384599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).