(Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile

C26H18N2S2 — CID 131858418

IUPAC(Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile
SMILESN#C/C(SCc1cccc2ccccc12)=C(\C#N)SCc1cccc2ccccc12
InChIInChI=1S/C26H18N2S2/c27-15-25(29-17-21-11-5-9-19-7-1-3-13-23(19)21)26(16-28)30-18-22-12-6-10-20-8-2-4-14-24(20)22/h1-14H,17-18H2/b26-25-
InChIKeyLFBTVRMOVCEIOI-QPLCGJKRSA-N
MW422.58 g/mol
LogP7.42
Rot. Bonds6

About (Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile

(Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile (PubChem CID 131858418) has the molecular formula C26H18N2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is (Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile
PubChem CID131858418
Molecular FormulaC26H18N2S2
Molecular Weight422.58 g/mol
Exact Mass422.09
IUPAC Name(Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile
SMILESN#C/C(SCc1cccc2ccccc12)=C(\C#N)SCc1cccc2ccccc12
InChIInChI=1S/C26H18N2S2/c27-15-25(29-17-21-11-5-9-19-7-1-3-13-23(19)21)26(16-28)30-18-22-12-6-10-20-8-2-4-14-24(20)22/h1-14H,17-18H2/b26-25-
InChIKeyLFBTVRMOVCEIOI-QPLCGJKRSA-N
XLogP7.42
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-ylmethyl thiocyanate
CID 10943491
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CID 74081978
(E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile
CID 101494129
1-(trifluoromethylsulfanylmethyl)naphthalene
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(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanenitrile
CID 95032246
2-hydroxy-6-(naphthalen-1-ylmethyl)benzonitrile
CID 10801253
2-(6-naphthalen-1-ylhexan-2-ylidene)propanedinitrile
CID 11086975
CID 66760372
CID 66760372
1-(naphthalen-1-ylmethyl)cyclopropane-1-carbonitrile
CID 116837184
3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile
CID 116931776
CID 57419547
CID 57419547

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile?
The IUPAC name of (Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile (CID 131858418) is (Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile.
What is the SMILES notation for (Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile?
The canonical SMILES for (Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile is N#C/C(SCc1cccc2ccccc12)=C(\C#N)SCc1cccc2ccccc12.
What is the InChIKey of (Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile?
The InChIKey is LFBTVRMOVCEIOI-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H18N2S2/c27-15-25(29-17-21-11-5-9-19-7-1-3-13-23(19)21)26(16-28)30-18-22-12-6-10-20-8-2-4-14-24(20)22/h1-14H,17-18H2/b26-25-.
What are the key properties of (Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile?
(Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile has a molecular weight of 422.58 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile is sourced from PubChem (CID 131858418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).