1,1-bis(4-hexylthiophen-2-yl)propan-2-one

C23H34OS2 — CID 118412629

IUPAC1,1-bis(4-hexylthiophen-2-yl)propan-2-one
SMILESCCCCCCc1csc(C(C(C)=O)c2cc(CCCCCC)cs2)c1
InChIInChI=1S/C23H34OS2/c1-4-6-8-10-12-19-14-21(25-16-19)23(18(3)24)22-15-20(17-26-22)13-11-9-7-5-2/h14-17,23H,4-13H2,1-3H3
InChIKeyYIZCOUDGRQZAQO-UHFFFAOYSA-N
MW390.66 g/mol
LogP7.78
Rot. Bonds13

About 1,1-bis(4-hexylthiophen-2-yl)propan-2-one

1,1-bis(4-hexylthiophen-2-yl)propan-2-one (PubChem CID 118412629) has the molecular formula C23H34OS2 and a molecular weight of 390.66 g/mol. Its IUPAC name is 1,1-bis(4-hexylthiophen-2-yl)propan-2-one.

Molecular Properties

Compound Name1,1-bis(4-hexylthiophen-2-yl)propan-2-one
PubChem CID118412629
Molecular FormulaC23H34OS2
Molecular Weight390.66 g/mol
Exact Mass390.21
IUPAC Name1,1-bis(4-hexylthiophen-2-yl)propan-2-one
SMILESCCCCCCc1csc(C(C(C)=O)c2cc(CCCCCC)cs2)c1
InChIInChI=1S/C23H34OS2/c1-4-6-8-10-12-19-14-21(25-16-19)23(18(3)24)22-15-20(17-26-22)13-11-9-7-5-2/h14-17,23H,4-13H2,1-3H3
InChIKeyYIZCOUDGRQZAQO-UHFFFAOYSA-N
XLogP7.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-dodecylthiophene-2-carboxylic acid
CID 70496185
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide
CID 23697394
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
4-butyl-2-methylthiophene
CID 59065430
disodium;(4-octylthiophen-2-yl)-dioxidoborane
CID 177471091
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
CID 101038762
2-(4-hexylthiophen-2-yl)thiophene-3-carbonyl fluoride
CID 87065877
5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
CID 102412162
tert-butyl-(4-dodecylthiophen-2-yl)tin
CID 141271946
4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-hexylthiophen-2-yl)propan-2-one?
The IUPAC name of 1,1-bis(4-hexylthiophen-2-yl)propan-2-one (CID 118412629) is 1,1-bis(4-hexylthiophen-2-yl)propan-2-one.
What is the SMILES notation for 1,1-bis(4-hexylthiophen-2-yl)propan-2-one?
The canonical SMILES for 1,1-bis(4-hexylthiophen-2-yl)propan-2-one is CCCCCCc1csc(C(C(C)=O)c2cc(CCCCCC)cs2)c1.
What is the InChIKey of 1,1-bis(4-hexylthiophen-2-yl)propan-2-one?
The InChIKey is YIZCOUDGRQZAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34OS2/c1-4-6-8-10-12-19-14-21(25-16-19)23(18(3)24)22-15-20(17-26-22)13-11-9-7-5-2/h14-17,23H,4-13H2,1-3H3.
What are the key properties of 1,1-bis(4-hexylthiophen-2-yl)propan-2-one?
1,1-bis(4-hexylthiophen-2-yl)propan-2-one has a molecular weight of 390.66 g/mol, XLogP of 7.78, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-hexylthiophen-2-yl)propan-2-one is sourced from PubChem (CID 118412629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).