hexyl 2-thiophen-2-ylacetate

C12H18O2S — CID 566128

IUPAChexyl 2-thiophen-2-ylacetate
SMILESCCCCCCOC(=O)Cc1cccs1
InChIInChI=1S/C12H18O2S/c1-2-3-4-5-8-14-12(13)10-11-7-6-9-15-11/h6-7,9H,2-5,8,10H2,1H3
InChIKeyNSRDDNKOKZXXKW-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.41
Rot. Bonds7

About hexyl 2-thiophen-2-ylacetate

hexyl 2-thiophen-2-ylacetate (PubChem CID 566128) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is hexyl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Namehexyl 2-thiophen-2-ylacetate
PubChem CID566128
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Namehexyl 2-thiophen-2-ylacetate
SMILESCCCCCCOC(=O)Cc1cccs1
InChIInChI=1S/C12H18O2S/c1-2-3-4-5-8-14-12(13)10-11-7-6-9-15-11/h6-7,9H,2-5,8,10H2,1H3
InChIKeyNSRDDNKOKZXXKW-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.41
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

2-Thiopheneacetic acid
CID 15970
4-(2-Thienyl)butanoic acid methyl ester
CID 140766
Ethyl 2-thiopheneglyoxylate
CID 77693
Methyl thiophen-2-acetate
CID 88055
Ethyl 2-thienylacetate
CID 93657
Methyl 3-(thiophen-2-yl)propanoate
CID 566367
alpha-Methyl-2-thiopheneacetic acid
CID 3016922
Ethyl 4-(2-thienyl)butanoate
CID 10330368
Icosa-5,8,11,14-tetraenoic acid thiophen-2-ylmethyl ester
CID 10294441
Icosa-5,8,11,14-tetraenoic acid 2-thiophen-2-yl-ethyl ester
CID 11825838
Ethyl 2,2-difluoro-2-(thiophen-2-yl)acetate
CID 10512456
Ethyl 2-(5-methylthiophen-3-yl)acetate
CID 64985223

Frequently Asked Questions

What is the IUPAC name of hexyl 2-thiophen-2-ylacetate?
The IUPAC name of hexyl 2-thiophen-2-ylacetate (CID 566128) is hexyl 2-thiophen-2-ylacetate.
What is the SMILES notation for hexyl 2-thiophen-2-ylacetate?
The canonical SMILES for hexyl 2-thiophen-2-ylacetate is CCCCCCOC(=O)Cc1cccs1.
What is the InChIKey of hexyl 2-thiophen-2-ylacetate?
The InChIKey is NSRDDNKOKZXXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-2-3-4-5-8-14-12(13)10-11-7-6-9-15-11/h6-7,9H,2-5,8,10H2,1H3.
What are the key properties of hexyl 2-thiophen-2-ylacetate?
hexyl 2-thiophen-2-ylacetate has a molecular weight of 226.34 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-thiophen-2-ylacetate is sourced from PubChem (CID 566128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).