3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene

C44H80S2 — CID 158088922

IUPAC3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene
SMILESCCCCCC[C@@H](C)Cc1cscc1C[C@H](C)CCCCCC.CCCCCC[C@H](C)Cc1cscc1C[C@@H](C)CCCCCC
InChIInChI=1S/2C22H40S/c2*1-5-7-9-11-13-19(3)15-21-17-23-18-22(21)16-20(4)14-12-10-8-6-2/h2*17-20H,5-16H2,1-4H3/t2*19-,20-/m10/s1
InChIKeyFNVWISUSSWVZSS-WKZUIDESSA-N
MW673.26 g/mol
LogP16.09
Rot. Bonds28

About 3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene

3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene (PubChem CID 158088922) has the molecular formula C44H80S2 and a molecular weight of 673.26 g/mol. Its IUPAC name is 3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene.

Molecular Properties

Compound Name3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene
PubChem CID158088922
Molecular FormulaC44H80S2
Molecular Weight673.26 g/mol
Exact Mass672.57
IUPAC Name3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene
SMILESCCCCCC[C@@H](C)Cc1cscc1C[C@H](C)CCCCCC.CCCCCC[C@H](C)Cc1cscc1C[C@@H](C)CCCCCC
InChIInChI=1S/2C22H40S/c2*1-5-7-9-11-13-19(3)15-21-17-23-18-22(21)16-20(4)14-12-10-8-6-2/h2*17-20H,5-16H2,1-4H3/t2*19-,20-/m10/s1
InChIKeyFNVWISUSSWVZSS-WKZUIDESSA-N
XLogP16.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.26
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(2S)-2-methyloctyl]thiophene
CID 59080685
2-(2-methyltetradecyl)phenol
CID 154276736
6-methylheptacosane
CID 22223776
(9R)-9-methylicosane
CID 170848391
7,17-dimethylpentacosane
CID 56936202
6-methyloctacosane
CID 22223942
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
(6S)-6-methylnonadecane
CID 170848379
13,23-dimethylhexatriacontane
CID 6430392

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene?
The IUPAC name of 3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene (CID 158088922) is 3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene.
What is the SMILES notation for 3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene?
The canonical SMILES for 3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene is CCCCCC[C@@H](C)Cc1cscc1C[C@H](C)CCCCCC.CCCCCC[C@H](C)Cc1cscc1C[C@@H](C)CCCCCC.
What is the InChIKey of 3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene?
The InChIKey is FNVWISUSSWVZSS-WKZUIDESSA-N. The full InChI is InChI=1S/2C22H40S/c2*1-5-7-9-11-13-19(3)15-21-17-23-18-22(21)16-20(4)14-12-10-8-6-2/h2*17-20H,5-16H2,1-4H3/t2*19-,20-/m10/s1.
What are the key properties of 3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene?
3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene has a molecular weight of 673.26 g/mol, XLogP of 16.09, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(2S)-2-methyloctyl]thiophene;3,4-bis[(2R)-2-methyloctyl]thiophene is sourced from PubChem (CID 158088922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).