[1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol

C11H12ClFOS — CID 82719141

IUPAC[1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol
SMILESFc1cc(OCC2(CS)CC2)ccc1Cl
InChIInChI=1S/C11H12ClFOS/c12-9-2-1-8(5-10(9)13)14-6-11(7-15)3-4-11/h1-2,5,15H,3-4,6-7H2
InChIKeyREASXCNTCBSHQI-UHFFFAOYSA-N
MW246.73 g/mol
LogP3.57
Rot. Bonds4

About [1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol

[1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol (PubChem CID 82719141) has the molecular formula C11H12ClFOS and a molecular weight of 246.73 g/mol. Its IUPAC name is [1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol.

Molecular Properties

Compound Name[1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol
PubChem CID82719141
Molecular FormulaC11H12ClFOS
Molecular Weight246.73 g/mol
Exact Mass246.03
IUPAC Name[1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol
SMILESFc1cc(OCC2(CS)CC2)ccc1Cl
InChIInChI=1S/C11H12ClFOS/c12-9-2-1-8(5-10(9)13)14-6-11(7-15)3-4-11/h1-2,5,15H,3-4,6-7H2
InChIKeyREASXCNTCBSHQI-UHFFFAOYSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.73
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol
CID 82719369
4-[[1-(bromomethyl)cyclopropyl]methoxy]-1-chloro-2-fluorobenzene
CID 82716872
[1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol
CID 83236943
[1-[(4-chloro-3-fluorophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 82727324
1-chloro-2-fluoro-4-(iodosylmethoxy)benzene
CID 155717110
1-bromo-4-[[1-(bromomethyl)cyclopropyl]methoxy]-2-fluorobenzene
CID 65203699
3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-N,3-dimethylcyclobutan-1-amine
CID 142585843
2-[1-[(4-chloro-3-ethylphenoxy)methyl]cyclopropyl]ethanamine
CID 65496464
1-chloro-4-(2-cyclopropylethoxy)-2-fluorobenzene
CID 82727266
1-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335
1-chloro-4-[(E)-3-chloroprop-2-enoxy]-2-fluorobenzene
CID 82706845
[1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol
CID 83135175

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol?
The IUPAC name of [1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol (CID 82719141) is [1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol.
What is the SMILES notation for [1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol?
The canonical SMILES for [1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol is Fc1cc(OCC2(CS)CC2)ccc1Cl.
What is the InChIKey of [1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol?
The InChIKey is REASXCNTCBSHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFOS/c12-9-2-1-8(5-10(9)13)14-6-11(7-15)3-4-11/h1-2,5,15H,3-4,6-7H2.
What are the key properties of [1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol?
[1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol has a molecular weight of 246.73 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol is sourced from PubChem (CID 82719141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).