3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene

C20H31BrS — CID 177415002

IUPAC3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene
SMILESC/C=C/c1sc(/C=C/C)c(CCCCCCCCCC)c1Br
InChIInChI=1S/C20H31BrS/c1-4-7-8-9-10-11-12-13-16-17-18(14-5-2)22-19(15-6-3)20(17)21/h5-6,14-15H,4,7-13,16H2,1-3H3/b14-5+,15-6+
InChIKeyCRSYKKOCAVEEGV-PWSZKDBUSA-N
MW383.44 g/mol
LogP8.26
Rot. Bonds11

About 3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene

3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene (PubChem CID 177415002) has the molecular formula C20H31BrS and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene.

Molecular Properties

Compound Name3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene
PubChem CID177415002
Molecular FormulaC20H31BrS
Molecular Weight383.44 g/mol
Exact Mass382.13
IUPAC Name3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene
SMILESC/C=C/c1sc(/C=C/C)c(CCCCCCCCCC)c1Br
InChIInChI=1S/C20H31BrS/c1-4-7-8-9-10-11-12-13-16-17-18(14-5-2)22-19(15-6-3)20(17)21/h5-6,14-15H,4,7-13,16H2,1-3H3/b14-5+,15-6+
InChIKeyCRSYKKOCAVEEGV-PWSZKDBUSA-N
XLogP8.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.44
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-3,4-didecylthiophene
CID 59856343
9-bromo-10-hexylanthracene
CID 141284839
2-nonyl-3-prop-1-enylphenol
CID 140652201
3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645
4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol
CID 71394054
2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole
CID 68810648
2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione
CID 101202538
3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130376549
2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione
CID 122663863
5-bromo-3-hexyl-2-methylthiophene
CID 58352067
2-bromo-5-nonyl-1,3,4-thiadiazole
CID 65426621
2,3-dihexylbenzene-1,4-diol
CID 69329716

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene?
The IUPAC name of 3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene (CID 177415002) is 3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene.
What is the SMILES notation for 3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene?
The canonical SMILES for 3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene is C/C=C/c1sc(/C=C/C)c(CCCCCCCCCC)c1Br.
What is the InChIKey of 3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene?
The InChIKey is CRSYKKOCAVEEGV-PWSZKDBUSA-N. The full InChI is InChI=1S/C20H31BrS/c1-4-7-8-9-10-11-12-13-16-17-18(14-5-2)22-19(15-6-3)20(17)21/h5-6,14-15H,4,7-13,16H2,1-3H3/b14-5+,15-6+.
What are the key properties of 3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene?
3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene has a molecular weight of 383.44 g/mol, XLogP of 8.26, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene is sourced from PubChem (CID 177415002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).