3,5-difluoro-2-pentoxybenzenethiol

C11H14F2OS — CID 91655651

IUPAC3,5-difluoro-2-pentoxybenzenethiol
SMILESCCCCCOc1c(F)cc(F)cc1S
InChIInChI=1S/C11H14F2OS/c1-2-3-4-5-14-11-9(13)6-8(12)7-10(11)15/h6-7,15H,2-5H2,1H3
InChIKeyLLOGZFLJPNYIJT-UHFFFAOYSA-N
MW232.29 g/mol
LogP3.82
Rot. Bonds5

About 3,5-difluoro-2-pentoxybenzenethiol

3,5-difluoro-2-pentoxybenzenethiol (PubChem CID 91655651) has the molecular formula C11H14F2OS and a molecular weight of 232.29 g/mol. Its IUPAC name is 3,5-difluoro-2-pentoxybenzenethiol.

Molecular Properties

Compound Name3,5-difluoro-2-pentoxybenzenethiol
PubChem CID91655651
Molecular FormulaC11H14F2OS
Molecular Weight232.29 g/mol
Exact Mass232.07
IUPAC Name3,5-difluoro-2-pentoxybenzenethiol
SMILESCCCCCOc1c(F)cc(F)cc1S
InChIInChI=1S/C11H14F2OS/c1-2-3-4-5-14-11-9(13)6-8(12)7-10(11)15/h6-7,15H,2-5H2,1H3
InChIKeyLLOGZFLJPNYIJT-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 53.82
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

3,5-difluoro-4-hexoxybenzenethiol
CID 91657934
(3,5-difluoro-2-hexoxyphenyl)methanol
CID 91658009
3,5-difluoro-2-hexoxybenzaldehyde
CID 91657786
3,5-difluoro-2-pentoxybenzoyl chloride
CID 91655224
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
3-fluoro-5-pentoxybenzenethiol
CID 91655201
5-ethynyl-1,3-difluoro-2-pentoxybenzene
CID 176587075
5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
CID 79887890
5-(bromomethyl)-2-decoxy-1,3-difluorobenzene
CID 79881356
1-(2-butoxy-3,5-difluorophenyl)ethanol
CID 91656918
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
2,3,5-trifluoro-4-hexoxyaniline
CID 118474907

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-pentoxybenzenethiol?
The IUPAC name of 3,5-difluoro-2-pentoxybenzenethiol (CID 91655651) is 3,5-difluoro-2-pentoxybenzenethiol.
What is the SMILES notation for 3,5-difluoro-2-pentoxybenzenethiol?
The canonical SMILES for 3,5-difluoro-2-pentoxybenzenethiol is CCCCCOc1c(F)cc(F)cc1S.
What is the InChIKey of 3,5-difluoro-2-pentoxybenzenethiol?
The InChIKey is LLOGZFLJPNYIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2OS/c1-2-3-4-5-14-11-9(13)6-8(12)7-10(11)15/h6-7,15H,2-5H2,1H3.
What are the key properties of 3,5-difluoro-2-pentoxybenzenethiol?
3,5-difluoro-2-pentoxybenzenethiol has a molecular weight of 232.29 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-pentoxybenzenethiol is sourced from PubChem (CID 91655651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).