2-(4-butoxyphenyl)thiolane

C14H20OS — CID 174508841

IUPAC2-(4-butoxyphenyl)thiolane
SMILESCCCCOc1ccc(C2CCCS2)cc1
InChIInChI=1S/C14H20OS/c1-2-3-10-15-13-8-6-12(7-9-13)14-5-4-11-16-14/h6-9,14H,2-5,10-11H2,1H3
InChIKeyQRKJTBCZCVOFOA-UHFFFAOYSA-N
MW236.38 g/mol
LogP4.43
Rot. Bonds5

About 2-(4-butoxyphenyl)thiolane

2-(4-butoxyphenyl)thiolane (PubChem CID 174508841) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)thiolane.

Molecular Properties

Compound Name2-(4-butoxyphenyl)thiolane
PubChem CID174508841
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name2-(4-butoxyphenyl)thiolane
SMILESCCCCOc1ccc(C2CCCS2)cc1
InChIInChI=1S/C14H20OS/c1-2-3-10-15-13-8-6-12(7-9-13)14-5-4-11-16-14/h6-9,14H,2-5,10-11H2,1H3
InChIKeyQRKJTBCZCVOFOA-UHFFFAOYSA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-4-heptoxybenzene
CID 56628106
2-(4-butoxyphenyl)piperidine
CID 3525424
2-(4-butoxyphenyl)cyclopropan-1-amine
CID 59628060
2-(4-butoxyphenyl)-1-methylpyrrolidine;methane
CID 159295840
1,4-dipentoxybenzene
CID 18314717
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 102552192
6-(4-propoxyphenyl)thiomorpholin-3-one
CID 46233199
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
4-(4-octoxyphenyl)piperidine
CID 90176821

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)thiolane?
The IUPAC name of 2-(4-butoxyphenyl)thiolane (CID 174508841) is 2-(4-butoxyphenyl)thiolane.
What is the SMILES notation for 2-(4-butoxyphenyl)thiolane?
The canonical SMILES for 2-(4-butoxyphenyl)thiolane is CCCCOc1ccc(C2CCCS2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)thiolane?
The InChIKey is QRKJTBCZCVOFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-2-3-10-15-13-8-6-12(7-9-13)14-5-4-11-16-14/h6-9,14H,2-5,10-11H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)thiolane?
2-(4-butoxyphenyl)thiolane has a molecular weight of 236.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)thiolane is sourced from PubChem (CID 174508841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).