2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol

C15H15ClOS — CID 103408111

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol
SMILESCc1csc(C(O)CC2Cc3ccccc32)c1Cl
InChIInChI=1S/C15H15ClOS/c1-9-8-18-15(14(9)16)13(17)7-11-6-10-4-2-3-5-12(10)11/h2-5,8,11,13,17H,6-7H2,1H3
InChIKeyWETNRFGLRRFANF-UHFFFAOYSA-N
MW278.80 g/mol
LogP4.47
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol (PubChem CID 103408111) has the molecular formula C15H15ClOS and a molecular weight of 278.80 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol
PubChem CID103408111
Molecular FormulaC15H15ClOS
Molecular Weight278.80 g/mol
Exact Mass278.05
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol
SMILESCc1csc(C(O)CC2Cc3ccccc32)c1Cl
InChIInChI=1S/C15H15ClOS/c1-9-8-18-15(14(9)16)13(17)7-11-6-10-4-2-3-5-12(10)11/h2-5,8,11,13,17H,6-7H2,1H3
InChIKeyWETNRFGLRRFANF-UHFFFAOYSA-N
XLogP4.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.80
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol with MolForge

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Related Compounds

1-(3-chloro-4-methylthiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 103405354
1-(3-chloro-4-methylthiophen-2-yl)-2-cyclopentylethanol
CID 103407933
1-(3-chloro-4-methylthiophen-2-yl)-N-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 103405352
(1S)-2-amino-1-(3-chloro-4-methylthiophen-2-yl)ethanol
CID 69219309
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-2-fluorophenyl)ethanol
CID 66418586
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(6-methyl-3-pyridinyl)ethanol
CID 105109885
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol
CID 115816661
1-(3-chloro-4-methylthiophen-2-yl)-3-methylbutan-1-ol
CID 103407802
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylpentan-2-ol
CID 115816723
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dibromophenyl)ethanol
CID 107978498
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713215
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 115816721

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol (CID 103408111) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol is Cc1csc(C(O)CC2Cc3ccccc32)c1Cl.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol?
The InChIKey is WETNRFGLRRFANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClOS/c1-9-8-18-15(14(9)16)13(17)7-11-6-10-4-2-3-5-12(10)11/h2-5,8,11,13,17H,6-7H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol has a molecular weight of 278.80 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol is sourced from PubChem (CID 103408111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).