1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene

C10H12F2OS — CID 163396766

IUPAC1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene
SMILESCc1ccc(SOCCC(F)F)cc1
InChIInChI=1S/C10H12F2OS/c1-8-2-4-9(5-3-8)14-13-7-6-10(11)12/h2-5,10H,6-7H2,1H3
InChIKeyFTPOFRBRTTYXQZ-UHFFFAOYSA-N
MW218.27 g/mol
LogP3.67
Rot. Bonds5

About 1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene

1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene (PubChem CID 163396766) has the molecular formula C10H12F2OS and a molecular weight of 218.27 g/mol. Its IUPAC name is 1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene
PubChem CID163396766
Molecular FormulaC10H12F2OS
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene
SMILESCc1ccc(SOCCC(F)F)cc1
InChIInChI=1S/C10H12F2OS/c1-8-2-4-9(5-3-8)14-13-7-6-10(11)12/h2-5,10H,6-7H2,1H3
InChIKeyFTPOFRBRTTYXQZ-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene?
The IUPAC name of 1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene (CID 163396766) is 1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene.
What is the SMILES notation for 1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene?
The canonical SMILES for 1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene is Cc1ccc(SOCCC(F)F)cc1.
What is the InChIKey of 1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene?
The InChIKey is FTPOFRBRTTYXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2OS/c1-8-2-4-9(5-3-8)14-13-7-6-10(11)12/h2-5,10H,6-7H2,1H3.
What are the key properties of 1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene?
1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene has a molecular weight of 218.27 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene is sourced from PubChem (CID 163396766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).