2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol

C11H14ClFOS — CID 105425019

IUPAC2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol
SMILESCC(C)Sc1ccc(C(F)CO)cc1Cl
InChIInChI=1S/C11H14ClFOS/c1-7(2)15-11-4-3-8(5-9(11)12)10(13)6-14/h3-5,7,10,14H,6H2,1-2H3
InChIKeyROJNSFNQYIYEFC-UHFFFAOYSA-N
MW248.75 g/mol
LogP3.84
Rot. Bonds4

About 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol

2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol (PubChem CID 105425019) has the molecular formula C11H14ClFOS and a molecular weight of 248.75 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol
PubChem CID105425019
Molecular FormulaC11H14ClFOS
Molecular Weight248.75 g/mol
Exact Mass248.04
IUPAC Name2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol
SMILESCC(C)Sc1ccc(C(F)CO)cc1Cl
InChIInChI=1S/C11H14ClFOS/c1-7(2)15-11-4-3-8(5-9(11)12)10(13)6-14/h3-5,7,10,14H,6H2,1-2H3
InChIKeyROJNSFNQYIYEFC-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol?
The IUPAC name of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol (CID 105425019) is 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol.
What is the SMILES notation for 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol?
The canonical SMILES for 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol is CC(C)Sc1ccc(C(F)CO)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol?
The InChIKey is ROJNSFNQYIYEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFOS/c1-7(2)15-11-4-3-8(5-9(11)12)10(13)6-14/h3-5,7,10,14H,6H2,1-2H3.
What are the key properties of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol?
2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol has a molecular weight of 248.75 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoroethanol is sourced from PubChem (CID 105425019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).