2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene

C21H26S2 — CID 142972232

IUPAC2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene
SMILESC/C=C(\C)S/C(=C(\C)C(C)C)c1c(C)cccc1-c1cccs1
InChIInChI=1S/C21H26S2/c1-7-16(5)23-21(17(6)14(2)3)20-15(4)10-8-11-18(20)19-12-9-13-22-19/h7-14H,1-6H3/b16-7+,21-17+
InChIKeyFMEBTUDJENTUKQ-PBZPLINWSA-N
MW342.57 g/mol
LogP7.77
Rot. Bonds5

About 2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene

2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene (PubChem CID 142972232) has the molecular formula C21H26S2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene.

Molecular Properties

Compound Name2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene
PubChem CID142972232
Molecular FormulaC21H26S2
Molecular Weight342.57 g/mol
Exact Mass342.15
IUPAC Name2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene
SMILESC/C=C(\C)S/C(=C(\C)C(C)C)c1c(C)cccc1-c1cccs1
InChIInChI=1S/C21H26S2/c1-7-16(5)23-21(17(6)14(2)3)20-15(4)10-8-11-18(20)19-12-9-13-22-19/h7-14H,1-6H3/b16-7+,21-17+
InChIKeyFMEBTUDJENTUKQ-PBZPLINWSA-N
XLogP7.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene?
The IUPAC name of 2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene (CID 142972232) is 2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene.
What is the SMILES notation for 2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene?
The canonical SMILES for 2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene is C/C=C(\C)S/C(=C(\C)C(C)C)c1c(C)cccc1-c1cccs1.
What is the InChIKey of 2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene?
The InChIKey is FMEBTUDJENTUKQ-PBZPLINWSA-N. The full InChI is InChI=1S/C21H26S2/c1-7-16(5)23-21(17(6)14(2)3)20-15(4)10-8-11-18(20)19-12-9-13-22-19/h7-14H,1-6H3/b16-7+,21-17+.
What are the key properties of 2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene?
2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene has a molecular weight of 342.57 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-1-[(E)-but-2-en-2-yl]sulfanyl-2,3-dimethylbut-1-enyl]-3-methylphenyl]thiophene is sourced from PubChem (CID 142972232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).