3,5-difluoro-4-hexoxybenzenethiol

C12H16F2OS — CID 91657934

IUPAC3,5-difluoro-4-hexoxybenzenethiol
SMILESCCCCCCOc1c(F)cc(S)cc1F
InChIInChI=1S/C12H16F2OS/c1-2-3-4-5-6-15-12-10(13)7-9(16)8-11(12)14/h7-8,16H,2-6H2,1H3
InChIKeyMKCZGGRGHUEALF-UHFFFAOYSA-N
MW246.32 g/mol
LogP4.21
Rot. Bonds6

About 3,5-difluoro-4-hexoxybenzenethiol

3,5-difluoro-4-hexoxybenzenethiol (PubChem CID 91657934) has the molecular formula C12H16F2OS and a molecular weight of 246.32 g/mol. Its IUPAC name is 3,5-difluoro-4-hexoxybenzenethiol.

Molecular Properties

Compound Name3,5-difluoro-4-hexoxybenzenethiol
PubChem CID91657934
Molecular FormulaC12H16F2OS
Molecular Weight246.32 g/mol
Exact Mass246.09
IUPAC Name3,5-difluoro-4-hexoxybenzenethiol
SMILESCCCCCCOc1c(F)cc(S)cc1F
InChIInChI=1S/C12H16F2OS/c1-2-3-4-5-6-15-12-10(13)7-9(16)8-11(12)14/h7-8,16H,2-6H2,1H3
InChIKeyMKCZGGRGHUEALF-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
CID 79887890
5-(bromomethyl)-2-decoxy-1,3-difluorobenzene
CID 79881356
3,5-difluoro-2-pentoxybenzenethiol
CID 91655651
1,3-difluoro-2-octoxy-5-phenylbenzene
CID 15176798
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
5-ethynyl-1,3-difluoro-2-pentoxybenzene
CID 176587075
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
2,3,5-trifluoro-4-hexoxyaniline
CID 118474907
N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 79883668
3-fluoro-5-pentoxybenzenethiol
CID 91655201

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-hexoxybenzenethiol?
The IUPAC name of 3,5-difluoro-4-hexoxybenzenethiol (CID 91657934) is 3,5-difluoro-4-hexoxybenzenethiol.
What is the SMILES notation for 3,5-difluoro-4-hexoxybenzenethiol?
The canonical SMILES for 3,5-difluoro-4-hexoxybenzenethiol is CCCCCCOc1c(F)cc(S)cc1F.
What is the InChIKey of 3,5-difluoro-4-hexoxybenzenethiol?
The InChIKey is MKCZGGRGHUEALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2OS/c1-2-3-4-5-6-15-12-10(13)7-9(16)8-11(12)14/h7-8,16H,2-6H2,1H3.
What are the key properties of 3,5-difluoro-4-hexoxybenzenethiol?
3,5-difluoro-4-hexoxybenzenethiol has a molecular weight of 246.32 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-hexoxybenzenethiol is sourced from PubChem (CID 91657934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).