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

C14H18ClFOS — CID 82719369

IUPAC[1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol
SMILESFc1cc(OCC2(CS)CCCCC2)ccc1Cl
InChIInChI=1S/C14H18ClFOS/c15-12-5-4-11(8-13(12)16)17-9-14(10-18)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9-10H2
InChIKeyNTWBQZDLHBLBBJ-UHFFFAOYSA-N
MW288.81 g/mol
LogP4.74
Rot. Bonds4

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

[1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol (PubChem CID 82719369) has the molecular formula C14H18ClFOS and a molecular weight of 288.81 g/mol. Its IUPAC name is [1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol.

Molecular Properties

Compound Name[1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol
PubChem CID82719369
Molecular FormulaC14H18ClFOS
Molecular Weight288.81 g/mol
Exact Mass288.08
IUPAC Name[1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol
SMILESFc1cc(OCC2(CS)CCCCC2)ccc1Cl
InChIInChI=1S/C14H18ClFOS/c15-12-5-4-11(8-13(12)16)17-9-14(10-18)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9-10H2
InChIKeyNTWBQZDLHBLBBJ-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.81
LogP ≤ 54.74
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]cyclopropyl]methanethiol
CID 82719141
[1-[(4-chloro-3-fluorophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 82727324
4-[[1-(bromomethyl)cyclopropyl]methoxy]-1-chloro-2-fluorobenzene
CID 82716872
[1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol
CID 83236943
4-[[1-(bromomethyl)cyclohexyl]methoxy]-1,2-dichlorobenzene
CID 65001796
[1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol
CID 83135175
[1-[(3,4-dichlorophenoxy)methyl]cyclopentyl]methanesulfonyl chloride
CID 65002646
1-chloro-2-fluoro-4-(iodosylmethoxy)benzene
CID 155717110
4-[[1-(bromomethyl)cyclobutyl]methoxy]-1-chloro-2-ethylbenzene
CID 65007584
1-[2-(4-chloro-3-fluorophenoxy)ethyl]pyrrolidine
CID 82727267
[1-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanol
CID 114013678
[1-[(4-chloro-3-methylphenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65003191

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol?
The IUPAC name of [1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol (CID 82719369) is [1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol.
What is the SMILES notation for [1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol?
The canonical SMILES for [1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol is Fc1cc(OCC2(CS)CCCCC2)ccc1Cl.
What is the InChIKey of [1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol?
The InChIKey is NTWBQZDLHBLBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFOS/c15-12-5-4-11(8-13(12)16)17-9-14(10-18)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9-10H2.
What are the key properties of [1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol?
[1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol has a molecular weight of 288.81 g/mol, XLogP of 4.74, 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]cyclohexyl]methanethiol is sourced from PubChem (CID 82719369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).