4-thiophen-2-ylbutyl methanesulfonate

C9H14O3S2 — CID 54434869

IUPAC4-thiophen-2-ylbutyl methanesulfonate
SMILESCS(=O)(=O)OCCCCc1cccs1
InChIInChI=1S/C9H14O3S2/c1-14(10,11)12-7-3-2-5-9-6-4-8-13-9/h4,6,8H,2-3,5,7H2,1H3
InChIKeyWKAIUCWRSSBDPQ-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.05
Rot. Bonds6

About 4-thiophen-2-ylbutyl methanesulfonate

4-thiophen-2-ylbutyl methanesulfonate (PubChem CID 54434869) has the molecular formula C9H14O3S2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-thiophen-2-ylbutyl methanesulfonate.

Molecular Properties

Compound Name4-thiophen-2-ylbutyl methanesulfonate
PubChem CID54434869
Molecular FormulaC9H14O3S2
Molecular Weight234.34 g/mol
Exact Mass234.04
IUPAC Name4-thiophen-2-ylbutyl methanesulfonate
SMILESCS(=O)(=O)OCCCCc1cccs1
InChIInChI=1S/C9H14O3S2/c1-14(10,11)12-7-3-2-5-9-6-4-8-13-9/h4,6,8H,2-3,5,7H2,1H3
InChIKeyWKAIUCWRSSBDPQ-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-(thiophen-2-ylmethoxy)hexyl methanesulfonate
CID 15880665
2-(8-methoxyoctyl)thiophene
CID 139537837
2-(5-pentoxypentyl)thiophene
CID 91586139
4-thiophen-2-ylbutane-1-sulfonyl chloride
CID 98701224
ethane;2-pentylthiophene
CID 143883800
tert-butyl-dimethyl-(8-thiophen-2-yloctoxy)silane
CID 140913096
methane;2-undecylthiophene
CID 175504380
trimethoxy(5-thiophen-2-ylpentyl)silane
CID 139649685
2-(4-fluorobutyl)thiophene
CID 67851736
N,N-dimethyl-4-thiophen-2-ylbutan-1-amine
CID 67930635
2-(5-chloropentyl)thiophene
CID 4912993
2-butylthiophene;methanamine
CID 143080300

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-ylbutyl methanesulfonate?
The IUPAC name of 4-thiophen-2-ylbutyl methanesulfonate (CID 54434869) is 4-thiophen-2-ylbutyl methanesulfonate.
What is the SMILES notation for 4-thiophen-2-ylbutyl methanesulfonate?
The canonical SMILES for 4-thiophen-2-ylbutyl methanesulfonate is CS(=O)(=O)OCCCCc1cccs1.
What is the InChIKey of 4-thiophen-2-ylbutyl methanesulfonate?
The InChIKey is WKAIUCWRSSBDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S2/c1-14(10,11)12-7-3-2-5-9-6-4-8-13-9/h4,6,8H,2-3,5,7H2,1H3.
What are the key properties of 4-thiophen-2-ylbutyl methanesulfonate?
4-thiophen-2-ylbutyl methanesulfonate has a molecular weight of 234.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-ylbutyl methanesulfonate is sourced from PubChem (CID 54434869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).