2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

C24H27NOS2 — CID 57054777

IUPAC2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1)CCC(C(Cc1ccccc1)C1SCCCS1)C2C#N
InChIInChI=1S/C24H27NOS2/c1-26-19-9-11-20-18(15-19)8-10-21(23(20)16-25)22(24-27-12-5-13-28-24)14-17-6-3-2-4-7-17/h2-4,6-7,9,11,15,21-24H,5,8,10,12-14H2,1H3
InChIKeyRLBPDHCCOKHKAJ-UHFFFAOYSA-N
MW409.62 g/mol
LogP5.92
Rot. Bonds5

About 2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (PubChem CID 57054777) has the molecular formula C24H27NOS2 and a molecular weight of 409.62 g/mol. Its IUPAC name is 2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
PubChem CID57054777
Molecular FormulaC24H27NOS2
Molecular Weight409.62 g/mol
Exact Mass409.15
IUPAC Name2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1)CCC(C(Cc1ccccc1)C1SCCCS1)C2C#N
InChIInChI=1S/C24H27NOS2/c1-26-19-9-11-20-18(15-19)8-10-21(23(20)16-25)22(24-27-12-5-13-28-24)14-17-6-3-2-4-7-17/h2-4,6-7,9,11,15,21-24H,5,8,10,12-14H2,1H3
InChIKeyRLBPDHCCOKHKAJ-UHFFFAOYSA-N
XLogP5.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile with MolForge

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Related Compounds

[2-[1-(1,3-dioxolan-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 57117563
(1S)-5-methoxy-2,3-dihydro-1H-indene-1-carbonitrile
CID 86319053
(1S,2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10611903
[2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 57236398
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methyl-4-phenylbutan-1-amine
CID 67936246
(2R)-6-methoxy-2-phenylmethoxy-3,4-dihydro-2H-chromene
CID 164682445
N-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methyl-2-phenylethanamine
CID 15029798
3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile
CID 28728583
6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile
CID 102340504
5-methoxy-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 130014165
1-[(1S,2R)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylmethanamine;hydrochloride
CID 70167234
7-methoxy-2-methyl-3-(3-phenylpropyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793364

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of 2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (CID 57054777) is 2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for 2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for 2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is COc1ccc2c(c1)CCC(C(Cc1ccccc1)C1SCCCS1)C2C#N.
What is the InChIKey of 2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is RLBPDHCCOKHKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NOS2/c1-26-19-9-11-20-18(15-19)8-10-21(23(20)16-25)22(24-27-12-5-13-28-24)14-17-6-3-2-4-7-17/h2-4,6-7,9,11,15,21-24H,5,8,10,12-14H2,1H3.
What are the key properties of 2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 409.62 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dithian-2-yl)-2-phenylethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 57054777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).