[1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol

C15H20FNO3S — CID 114418331

IUPAC[1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol
SMILESCc1cc(OCC2(CS)CCCCC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20FNO3S/c1-11-7-14(12(16)8-13(11)17(18)19)20-9-15(10-21)5-3-2-4-6-15/h7-8,21H,2-6,9-10H2,1H3
InChIKeyHZMVDYGMXCZFDG-UHFFFAOYSA-N
MW313.39 g/mol
LogP4.30
Rot. Bonds5

About [1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol

[1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol (PubChem CID 114418331) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is [1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol.

Molecular Properties

Compound Name[1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol
PubChem CID114418331
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name[1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol
SMILESCc1cc(OCC2(CS)CCCCC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20FNO3S/c1-11-7-14(12(16)8-13(11)17(18)19)20-9-15(10-21)5-3-2-4-6-15/h7-8,21H,2-6,9-10H2,1H3
InChIKeyHZMVDYGMXCZFDG-UHFFFAOYSA-N
XLogP4.30
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213354
[1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol
CID 102703848
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
CID 114418329
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one
CID 114417284
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 114417820
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethyl]cyclopentan-1-one
CID 114417282
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
1-cyclopentyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 103160727
2-[3-(2-fluoro-5-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 114416735
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol?
The IUPAC name of [1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol (CID 114418331) is [1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol.
What is the SMILES notation for [1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol?
The canonical SMILES for [1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol is Cc1cc(OCC2(CS)CCCCC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of [1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol?
The InChIKey is HZMVDYGMXCZFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-11-7-14(12(16)8-13(11)17(18)19)20-9-15(10-21)5-3-2-4-6-15/h7-8,21H,2-6,9-10H2,1H3.
What are the key properties of [1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol?
[1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol has a molecular weight of 313.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol is sourced from PubChem (CID 114418331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).