(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile

C18H21N3O4S — CID 57164684

IUPAC(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile
SMILESCOCC1(COC)Oc2ccc(C#N)cc2[C@@H](Sc2nccn2C)[C@H]1O
InChIInChI=1S/C18H21N3O4S/c1-21-7-6-20-17(21)26-15-13-8-12(9-19)4-5-14(13)25-18(10-23-2,11-24-3)16(15)22/h4-8,15-16,22H,10-11H2,1-3H3/t15-,16-/m1/s1
InChIKeyWHENAGPATTVPLO-HZPDHXFCSA-N
MW375.45 g/mol
LogP1.91
Rot. Bonds6

About (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 57164684) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID57164684
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile
SMILESCOCC1(COC)Oc2ccc(C#N)cc2[C@@H](Sc2nccn2C)[C@H]1O
InChIInChI=1S/C18H21N3O4S/c1-21-7-6-20-17(21)26-15-13-8-12(9-19)4-5-14(13)25-18(10-23-2,11-24-3)16(15)22/h4-8,15-16,22H,10-11H2,1-3H3/t15-,16-/m1/s1
InChIKeyWHENAGPATTVPLO-HZPDHXFCSA-N
XLogP1.91
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile (CID 57164684) is (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile is COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Sc2nccn2C)[C@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is WHENAGPATTVPLO-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-21-7-6-20-17(21)26-15-13-8-12(9-19)4-5-14(13)25-18(10-23-2,11-24-3)16(15)22/h4-8,15-16,22H,10-11H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 375.45 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(1-methylimidazol-2-yl)sulfanyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 57164684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).