2-heptadecan-5-ylthiophene

C21H38S — CID 19734009

IUPAC2-heptadecan-5-ylthiophene
SMILESCCCCCCCCCCCCC(CCCC)c1cccs1
InChIInChI=1S/C21H38S/c1-3-5-7-8-9-10-11-12-13-14-17-20(16-6-4-2)21-18-15-19-22-21/h15,18-20H,3-14,16-17H2,1-2H3
InChIKeyVBOHIELALWXAGT-UHFFFAOYSA-N
MW322.60 g/mol
LogP8.33
Rot. Bonds15

About 2-heptadecan-5-ylthiophene

2-heptadecan-5-ylthiophene (PubChem CID 19734009) has the molecular formula C21H38S and a molecular weight of 322.60 g/mol. Its IUPAC name is 2-heptadecan-5-ylthiophene.

Molecular Properties

Compound Name2-heptadecan-5-ylthiophene
PubChem CID19734009
Molecular FormulaC21H38S
Molecular Weight322.60 g/mol
Exact Mass322.27
IUPAC Name2-heptadecan-5-ylthiophene
SMILESCCCCCCCCCCCCC(CCCC)c1cccs1
InChIInChI=1S/C21H38S/c1-3-5-7-8-9-10-11-12-13-14-17-20(16-6-4-2)21-18-15-19-22-21/h15,18-20H,3-14,16-17H2,1-2H3
InChIKeyVBOHIELALWXAGT-UHFFFAOYSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.60
LogP ≤ 58.33
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-tetradecan-7-ylthiophene
CID 137450901
3-thiophen-2-yloctanoic acid
CID 57187162
1-thiophen-2-ylundecan-1-amine
CID 63414388
1-thiophen-2-yloctan-1-amine
CID 22115201
2-(1-bromononyl)thiophene
CID 65427153
N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine
CID 70395290
N-ethyl-1-thiophen-2-ylundecan-1-amine
CID 55186605
2-(2-butyloctyl)thiophene
CID 66609412
2-heptan-3-yl-5-(1-thiophen-2-ylethyl)thiophene
CID 129169436
N-(1-thiophen-2-ylbutyl)nonan-2-amine
CID 63456215
(2S)-2-thiophen-2-ylpentan-1-amine
CID 54559295
methyl 2-thiophen-2-yloctanoate
CID 67745736

Frequently Asked Questions

What is the IUPAC name of 2-heptadecan-5-ylthiophene?
The IUPAC name of 2-heptadecan-5-ylthiophene (CID 19734009) is 2-heptadecan-5-ylthiophene.
What is the SMILES notation for 2-heptadecan-5-ylthiophene?
The canonical SMILES for 2-heptadecan-5-ylthiophene is CCCCCCCCCCCCC(CCCC)c1cccs1.
What is the InChIKey of 2-heptadecan-5-ylthiophene?
The InChIKey is VBOHIELALWXAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38S/c1-3-5-7-8-9-10-11-12-13-14-17-20(16-6-4-2)21-18-15-19-22-21/h15,18-20H,3-14,16-17H2,1-2H3.
What are the key properties of 2-heptadecan-5-ylthiophene?
2-heptadecan-5-ylthiophene has a molecular weight of 322.60 g/mol, XLogP of 8.33, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecan-5-ylthiophene is sourced from PubChem (CID 19734009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).