2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol

C30H44OS3 — CID 640124

IUPAC2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol
SMILESCCCCCCCCc1ccc(-c2cc(CCO)c(-c3ccc(CCCCCCCC)s3)s2)s1
InChIInChI=1S/C30H44OS3/c1-3-5-7-9-11-13-15-25-17-19-27(32-25)29-23-24(21-22-31)30(34-29)28-20-18-26(33-28)16-14-12-10-8-6-4-2/h17-20,23,31H,3-16,21-22H2,1-2H3
InChIKeyWWZHNJSULNCESV-UHFFFAOYSA-N
MW516.88 g/mol
LogP10.55
Rot. Bonds18

About 2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol

2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol (PubChem CID 640124) has the molecular formula C30H44OS3 and a molecular weight of 516.88 g/mol. Its IUPAC name is 2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol.

Molecular Properties

Compound Name2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol
PubChem CID640124
Molecular FormulaC30H44OS3
Molecular Weight516.88 g/mol
Exact Mass516.26
IUPAC Name2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol
SMILESCCCCCCCCc1ccc(-c2cc(CCO)c(-c3ccc(CCCCCCCC)s3)s2)s1
InChIInChI=1S/C30H44OS3/c1-3-5-7-9-11-13-15-25-17-19-27(32-25)29-23-24(21-22-31)30(34-29)28-20-18-26(33-28)16-14-12-10-8-6-4-2/h17-20,23,31H,3-16,21-22H2,1-2H3
InChIKeyWWZHNJSULNCESV-UHFFFAOYSA-N
XLogP10.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.88
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole
CID 132538998
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
5-[5-[3,5-bis[5-[4,5-bis(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(5-hexylthiophen-2-yl)thiophene
CID 101383474
(2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide
CID 102111969
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene
CID 86058411
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776
3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene
CID 101094736
2-[5-[5-[5-[5-[5-(2-ethoxyethyl)thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexyl-5-(4-methylphenyl)thiophene
CID 59288539
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol?
The IUPAC name of 2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol (CID 640124) is 2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol.
What is the SMILES notation for 2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol?
The canonical SMILES for 2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol is CCCCCCCCc1ccc(-c2cc(CCO)c(-c3ccc(CCCCCCCC)s3)s2)s1.
What is the InChIKey of 2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol?
The InChIKey is WWZHNJSULNCESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44OS3/c1-3-5-7-9-11-13-15-25-17-19-27(32-25)29-23-24(21-22-31)30(34-29)28-20-18-26(33-28)16-14-12-10-8-6-4-2/h17-20,23,31H,3-16,21-22H2,1-2H3.
What are the key properties of 2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol?
2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol has a molecular weight of 516.88 g/mol, XLogP of 10.55, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol is sourced from PubChem (CID 640124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).