2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane

C19H34F2OS — CID 145231416

IUPAC2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane
SMILESCC(C)CCC(C)C1CCC(C2CCC(OS)C(F)C2F)CC1
InChIInChI=1S/C19H34F2OS/c1-12(2)4-5-13(3)14-6-8-15(9-7-14)16-10-11-17(22-23)19(21)18(16)20/h12-19,23H,4-11H2,1-3H3
InChIKeyFIPAXGDBVUMZOL-UHFFFAOYSA-N
MW348.54 g/mol
LogP6.18
Rot. Bonds6

About 2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane

2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane (PubChem CID 145231416) has the molecular formula C19H34F2OS and a molecular weight of 348.54 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane
PubChem CID145231416
Molecular FormulaC19H34F2OS
Molecular Weight348.54 g/mol
Exact Mass348.23
IUPAC Name2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane
SMILESCC(C)CCC(C)C1CCC(C2CCC(OS)C(F)C2F)CC1
InChIInChI=1S/C19H34F2OS/c1-12(2)4-5-13(3)14-6-8-15(9-7-14)16-10-11-17(22-23)19(21)18(16)20/h12-19,23H,4-11H2,1-3H3
InChIKeyFIPAXGDBVUMZOL-UHFFFAOYSA-N
XLogP6.18
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane?
The IUPAC name of 2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane (CID 145231416) is 2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane.
What is the SMILES notation for 2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane?
The canonical SMILES for 2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane is CC(C)CCC(C)C1CCC(C2CCC(OS)C(F)C2F)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane?
The InChIKey is FIPAXGDBVUMZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F2OS/c1-12(2)4-5-13(3)14-6-8-15(9-7-14)16-10-11-17(22-23)19(21)18(16)20/h12-19,23H,4-11H2,1-3H3.
What are the key properties of 2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane?
2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane has a molecular weight of 348.54 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-(5-methylhexan-2-yl)cyclohexyl]-4-sulfanyloxycyclohexane is sourced from PubChem (CID 145231416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).