4-(4-methoxyphenyl)sulfonylbutane-2-thiol

C11H16O3S2 — CID 15516780

IUPAC4-(4-methoxyphenyl)sulfonylbutane-2-thiol
SMILESCOc1ccc(S(=O)(=O)CCC(C)S)cc1
InChIInChI=1S/C11H16O3S2/c1-9(15)7-8-16(12,13)11-5-3-10(14-2)4-6-11/h3-6,9,15H,7-8H2,1-2H3
InChIKeyUXTQFUKVODXBBJ-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.18
Rot. Bonds5

About 4-(4-methoxyphenyl)sulfonylbutane-2-thiol

4-(4-methoxyphenyl)sulfonylbutane-2-thiol (PubChem CID 15516780) has the molecular formula C11H16O3S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonylbutane-2-thiol.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonylbutane-2-thiol
PubChem CID15516780
Molecular FormulaC11H16O3S2
Molecular Weight260.38 g/mol
Exact Mass260.05
IUPAC Name4-(4-methoxyphenyl)sulfonylbutane-2-thiol
SMILESCOc1ccc(S(=O)(=O)CCC(C)S)cc1
InChIInChI=1S/C11H16O3S2/c1-9(15)7-8-16(12,13)11-5-3-10(14-2)4-6-11/h3-6,9,15H,7-8H2,1-2H3
InChIKeyUXTQFUKVODXBBJ-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonylbutane-2-thiol?
The IUPAC name of 4-(4-methoxyphenyl)sulfonylbutane-2-thiol (CID 15516780) is 4-(4-methoxyphenyl)sulfonylbutane-2-thiol.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonylbutane-2-thiol?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonylbutane-2-thiol is COc1ccc(S(=O)(=O)CCC(C)S)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonylbutane-2-thiol?
The InChIKey is UXTQFUKVODXBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S2/c1-9(15)7-8-16(12,13)11-5-3-10(14-2)4-6-11/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)sulfonylbutane-2-thiol?
4-(4-methoxyphenyl)sulfonylbutane-2-thiol has a molecular weight of 260.38 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonylbutane-2-thiol is sourced from PubChem (CID 15516780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).