(1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile

C11H19NO3S — CID 99978418

IUPAC(1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile
SMILESCCS(=O)(=O)[C@H]1C[C@@H](C)[C@@](C#N)(COC)C1
InChIInChI=1S/C11H19NO3S/c1-4-16(13,14)10-5-9(2)11(6-10,7-12)8-15-3/h9-10H,4-6,8H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyNVUTWDVUSHYDFB-VWYCJHECSA-N
MW245.34 g/mol
LogP1.38
Rot. Bonds4

About (1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile

(1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile (PubChem CID 99978418) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is (1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile
PubChem CID99978418
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name(1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile
SMILESCCS(=O)(=O)[C@H]1C[C@@H](C)[C@@](C#N)(COC)C1
InChIInChI=1S/C11H19NO3S/c1-4-16(13,14)10-5-9(2)11(6-10,7-12)8-15-3/h9-10H,4-6,8H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyNVUTWDVUSHYDFB-VWYCJHECSA-N
XLogP1.38
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile?
The IUPAC name of (1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile (CID 99978418) is (1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for (1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile?
The canonical SMILES for (1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile is CCS(=O)(=O)[C@H]1C[C@@H](C)[C@@](C#N)(COC)C1.
What is the InChIKey of (1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile?
The InChIKey is NVUTWDVUSHYDFB-VWYCJHECSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-4-16(13,14)10-5-9(2)11(6-10,7-12)8-15-3/h9-10H,4-6,8H2,1-3H3/t9-,10+,11+/m1/s1.
What are the key properties of (1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile?
(1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile has a molecular weight of 245.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 99978418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).