4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate

C17H22O5S3 — CID 88649309

IUPAC4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate
SMILESO=C(CCCc1ccsc1)OCS(=O)(=O)OCCCCc1ccsc1
InChIInChI=1S/C17H22O5S3/c18-17(6-3-5-16-8-11-24-13-16)21-14-25(19,20)22-9-2-1-4-15-7-10-23-12-15/h7-8,10-13H,1-6,9,14H2
InChIKeyIOHHEIXNCKUKEH-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.00
Rot. Bonds12

About 4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate

4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate (PubChem CID 88649309) has the molecular formula C17H22O5S3 and a molecular weight of 402.56 g/mol. Its IUPAC name is 4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate.

Molecular Properties

Compound Name4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate
PubChem CID88649309
Molecular FormulaC17H22O5S3
Molecular Weight402.56 g/mol
Exact Mass402.06
IUPAC Name4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate
SMILESO=C(CCCc1ccsc1)OCS(=O)(=O)OCCCCc1ccsc1
InChIInChI=1S/C17H22O5S3/c18-17(6-3-5-16-8-11-24-13-16)21-14-25(19,20)22-9-2-1-4-15-7-10-23-12-15/h7-8,10-13H,1-6,9,14H2
InChIKeyIOHHEIXNCKUKEH-UHFFFAOYSA-N
XLogP4.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-thiophen-3-ylpentanamide
CID 11171370
4-thiophen-3-ylbutanoate
CID 86324435
ethyl 4-(2-thiophen-3-ylethylamino)butanoate
CID 64579329
6-thiophen-3-ylhexanoic acid
CID 24722734
methyl 4-(2-thiophen-3-ylethylamino)butanoate
CID 61473778
8-thiophen-3-yloctane-1-sulfonic acid
CID 87451833
4-thiophen-3-ylbutan-1-ol
CID 54222621
1-phenyl-5-thiophen-3-ylpentan-1-one
CID 64503847
1-pyrrolidin-1-yl-7-thiophen-3-ylheptan-1-one
CID 155562244
3-(6-bromohexyl)thiophene
CID 11447992
12-thiophen-3-yldodecan-1-ol
CID 67533520
ethane;3-(4-methylpent-4-enyl)thiophene
CID 145466682

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate?
The IUPAC name of 4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate (CID 88649309) is 4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate.
What is the SMILES notation for 4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate?
The canonical SMILES for 4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate is O=C(CCCc1ccsc1)OCS(=O)(=O)OCCCCc1ccsc1.
What is the InChIKey of 4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate?
The InChIKey is IOHHEIXNCKUKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S3/c18-17(6-3-5-16-8-11-24-13-16)21-14-25(19,20)22-9-2-1-4-15-7-10-23-12-15/h7-8,10-13H,1-6,9,14H2.
What are the key properties of 4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate?
4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate has a molecular weight of 402.56 g/mol, XLogP of 4.00, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-3-ylbutoxysulfonylmethyl 4-thiophen-3-ylbutanoate is sourced from PubChem (CID 88649309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).