4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane

C17H28O3S — CID 174667825

IUPAC4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane
SMILESCCCCCCC.Oc1ccc(SC2COCOC2)cc1
InChIInChI=1S/C10H12O3S.C7H16/c11-8-1-3-9(4-2-8)14-10-5-12-7-13-6-10;1-3-5-7-6-4-2/h1-4,10-11H,5-7H2;3-7H2,1-2H3
InChIKeyCFDLGQUFHRBCPW-UHFFFAOYSA-N
MW312.47 g/mol
LogP4.83
Rot. Bonds6

About 4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane

4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane (PubChem CID 174667825) has the molecular formula C17H28O3S and a molecular weight of 312.47 g/mol. Its IUPAC name is 4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane.

Molecular Properties

Compound Name4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane
PubChem CID174667825
Molecular FormulaC17H28O3S
Molecular Weight312.47 g/mol
Exact Mass312.18
IUPAC Name4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane
SMILESCCCCCCC.Oc1ccc(SC2COCOC2)cc1
InChIInChI=1S/C10H12O3S.C7H16/c11-8-1-3-9(4-2-8)14-10-5-12-7-13-6-10;1-3-5-7-6-4-2/h1-4,10-11H,5-7H2;3-7H2,1-2H3
InChIKeyCFDLGQUFHRBCPW-UHFFFAOYSA-N
XLogP4.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane?
The IUPAC name of 4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane (CID 174667825) is 4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane.
What is the SMILES notation for 4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane?
The canonical SMILES for 4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane is CCCCCCC.Oc1ccc(SC2COCOC2)cc1.
What is the InChIKey of 4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane?
The InChIKey is CFDLGQUFHRBCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S.C7H16/c11-8-1-3-9(4-2-8)14-10-5-12-7-13-6-10;1-3-5-7-6-4-2/h1-4,10-11H,5-7H2;3-7H2,1-2H3.
What are the key properties of 4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane?
4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane has a molecular weight of 312.47 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxan-5-ylsulfanyl)phenol;heptane is sourced from PubChem (CID 174667825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).