(E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile

C36H26N2S2 — CID 101494131

IUPAC(E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile
SMILESCc1c2ccccc2c(CS/C(C#N)=C(\C#N)SCc2c3ccccc3c(C)c3ccccc23)c2ccccc12
InChIInChI=1S/C36H26N2S2/c1-23-25-11-3-7-15-29(25)33(30-16-8-4-12-26(23)30)21-39-35(19-37)36(20-38)40-22-34-31-17-9-5-13-27(31)24(2)28-14-6-10-18-32(28)34/h3-18H,21-22H2,1-2H3/b36-35+
InChIKeyYRHQWTLCRQKVQO-ULDVOPSXSA-N
MW550.75 g/mol
LogP10.34
Rot. Bonds6

About (E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile

(E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile (PubChem CID 101494131) has the molecular formula C36H26N2S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is (E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile
PubChem CID101494131
Molecular FormulaC36H26N2S2
Molecular Weight550.75 g/mol
Exact Mass550.15
IUPAC Name(E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile
SMILESCc1c2ccccc2c(CS/C(C#N)=C(\C#N)SCc2c3ccccc3c(C)c3ccccc23)c2ccccc12
InChIInChI=1S/C36H26N2S2/c1-23-25-11-3-7-15-29(25)33(30-16-8-4-12-26(23)30)21-39-35(19-37)36(20-38)40-22-34-31-17-9-5-13-27(31)24(2)28-14-6-10-18-32(28)34/h3-18H,21-22H2,1-2H3/b36-35+
InChIKeyYRHQWTLCRQKVQO-ULDVOPSXSA-N
XLogP10.34
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 2817201
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3,5-Dihydrodinaphtho[2,1-c:1,2-e]thiepine
CID 387863
2-[Naphthalen-2-yl(diphenyl)methyl]sulfanylethanamine
CID 57380881
10-(10-Cyanoanthracen-9-yl)anthracene-9-carbonitrile
CID 15216135
3-[4-(1-Cyanophenanthren-3-yl)butyl]phenanthrene-1-carbonitrile
CID 2817202
3-iodo-4-(naphthalen-1-ylmethylsulfanyl)-1H-benzo[h]isothiochromene
CID 10696583
3,12-Dithiatetracyclo[12.8.0.05,10.016,21]docosa-1(22),5,7,9,14,16,18,20-octaene
CID 13956187
2,13-Dithia[3]metacyclo[3](2,3)-naphthalenophane
CID 13999471
2,13-Dithia[3]metacyclo[3](1,7)-naphthalenophane
CID 14048921
3,10-Dithiatetracyclo[10.6.6.013,18.019,24]tetracosa-1(18),12,14,16,19,21,23-heptaene
CID 15569919
Hexakis(thiobenzoylthiomethyl)benzene
CID 10285083

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile?
The IUPAC name of (E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile (CID 101494131) is (E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile.
What is the SMILES notation for (E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile?
The canonical SMILES for (E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile is Cc1c2ccccc2c(CS/C(C#N)=C(\C#N)SCc2c3ccccc3c(C)c3ccccc23)c2ccccc12.
What is the InChIKey of (E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile?
The InChIKey is YRHQWTLCRQKVQO-ULDVOPSXSA-N. The full InChI is InChI=1S/C36H26N2S2/c1-23-25-11-3-7-15-29(25)33(30-16-8-4-12-26(23)30)21-39-35(19-37)36(20-38)40-22-34-31-17-9-5-13-27(31)24(2)28-14-6-10-18-32(28)34/h3-18H,21-22H2,1-2H3/b36-35+.
What are the key properties of (E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile?
(E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile has a molecular weight of 550.75 g/mol, XLogP of 10.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile is sourced from PubChem (CID 101494131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).