1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene

C13H16F2OS — CID 134384573

IUPAC1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene
SMILESCc1ccc(SOCC2CCCC2(F)F)cc1
InChIInChI=1S/C13H16F2OS/c1-10-4-6-12(7-5-10)17-16-9-11-3-2-8-13(11,14)15/h4-7,11H,2-3,8-9H2,1H3
InChIKeyADOINJMQVPWHAG-UHFFFAOYSA-N
MW258.33 g/mol
LogP4.45
Rot. Bonds4

About 1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene

1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene (PubChem CID 134384573) has the molecular formula C13H16F2OS and a molecular weight of 258.33 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene
PubChem CID134384573
Molecular FormulaC13H16F2OS
Molecular Weight258.33 g/mol
Exact Mass258.09
IUPAC Name1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene
SMILESCc1ccc(SOCC2CCCC2(F)F)cc1
InChIInChI=1S/C13H16F2OS/c1-10-4-6-12(7-5-10)17-16-9-11-3-2-8-13(11,14)15/h4-7,11H,2-3,8-9H2,1H3
InChIKeyADOINJMQVPWHAG-UHFFFAOYSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,2-difluorocyclohexyl)methyl]-4-methylbenzene
CID 138600557
(2R)-2-[(4-methylphenyl)sulfanyloxymethyl]oxolane
CID 130321966
3-[(4-methylphenyl)sulfanyloxymethyl]oxolane
CID 139316032
bromomethane;2-[(4-methylphenyl)sulfanyloxymethyl]oxolane
CID 144869780
3,3-difluoro-2-(4-methylphenoxy)cyclohexan-1-amine
CID 159803594
4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane
CID 170714659
3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane
CID 170053207
1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene
CID 163396766
3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol
CID 138555414
2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethanol
CID 142608079
1-methyl-4-prop-2-ynoxysulfanylbenzene
CID 171799856
1-methoxy-4-[[1-[(4-methylphenyl)sulfanyloxymethyl]cyclopropyl]methyl]benzene
CID 170101171

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene?
The IUPAC name of 1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene (CID 134384573) is 1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene.
What is the SMILES notation for 1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene?
The canonical SMILES for 1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene is Cc1ccc(SOCC2CCCC2(F)F)cc1.
What is the InChIKey of 1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene?
The InChIKey is ADOINJMQVPWHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2OS/c1-10-4-6-12(7-5-10)17-16-9-11-3-2-8-13(11,14)15/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of 1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene?
1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene has a molecular weight of 258.33 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclopentyl)methoxysulfanyl]-4-methylbenzene is sourced from PubChem (CID 134384573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).