2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol

C17H30F2O2S — CID 91075048

IUPAC2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol
SMILESCCC(F)(S)C(C)(F)C1CC2CC1CC2OCOC(C)(C)C
InChIInChI=1S/C17H30F2O2S/c1-6-17(19,22)16(5,18)13-8-12-7-11(13)9-14(12)20-10-21-15(2,3)4/h11-14,22H,6-10H2,1-5H3
InChIKeyIOVIHAUGHYCORV-UHFFFAOYSA-N
MW336.49 g/mol
LogP4.92
Rot. Bonds6

About 2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol

2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol (PubChem CID 91075048) has the molecular formula C17H30F2O2S and a molecular weight of 336.49 g/mol. Its IUPAC name is 2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol.

Molecular Properties

Compound Name2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol
PubChem CID91075048
Molecular FormulaC17H30F2O2S
Molecular Weight336.49 g/mol
Exact Mass336.19
IUPAC Name2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol
SMILESCCC(F)(S)C(C)(F)C1CC2CC1CC2OCOC(C)(C)C
InChIInChI=1S/C17H30F2O2S/c1-6-17(19,22)16(5,18)13-8-12-7-11(13)9-14(12)20-10-21-15(2,3)4/h11-14,22H,6-10H2,1-5H3
InChIKeyIOVIHAUGHYCORV-UHFFFAOYSA-N
XLogP4.92
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol?
The IUPAC name of 2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol (CID 91075048) is 2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol.
What is the SMILES notation for 2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol?
The canonical SMILES for 2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol is CCC(F)(S)C(C)(F)C1CC2CC1CC2OCOC(C)(C)C.
What is the InChIKey of 2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol?
The InChIKey is IOVIHAUGHYCORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F2O2S/c1-6-17(19,22)16(5,18)13-8-12-7-11(13)9-14(12)20-10-21-15(2,3)4/h11-14,22H,6-10H2,1-5H3.
What are the key properties of 2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol?
2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol has a molecular weight of 336.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol is sourced from PubChem (CID 91075048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).