4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol

C18H22O3S — CID 71659157

IUPAC4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol
SMILESCOC(CC(CO)OCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H22O3S/c1-20-18(22-17-10-6-3-7-11-17)12-16(13-19)21-14-15-8-4-2-5-9-15/h2-11,16,18-19H,12-14H2,1H3
InChIKeyNVEDEVMJBXGSKB-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.72
Rot. Bonds9

About 4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol

4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol (PubChem CID 71659157) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol.

Molecular Properties

Compound Name4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol
PubChem CID71659157
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol
SMILESCOC(CC(CO)OCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H22O3S/c1-20-18(22-17-10-6-3-7-11-17)12-16(13-19)21-14-15-8-4-2-5-9-15/h2-11,16,18-19H,12-14H2,1H3
InChIKeyNVEDEVMJBXGSKB-UHFFFAOYSA-N
XLogP3.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol?
The IUPAC name of 4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol (CID 71659157) is 4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol.
What is the SMILES notation for 4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol?
The canonical SMILES for 4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol is COC(CC(CO)OCc1ccccc1)Sc1ccccc1.
What is the InChIKey of 4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol?
The InChIKey is NVEDEVMJBXGSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c1-20-18(22-17-10-6-3-7-11-17)12-16(13-19)21-14-15-8-4-2-5-9-15/h2-11,16,18-19H,12-14H2,1H3.
What are the key properties of 4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol?
4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol has a molecular weight of 318.44 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-phenylmethoxy-4-phenylsulfanylbutan-1-ol is sourced from PubChem (CID 71659157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).