4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol

C17H24O2S — CID 107754500

IUPAC4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCCCCCSCc1cc(C#CCCO)ccc1OC
InChIInChI=1S/C17H24O2S/c1-3-4-7-12-20-14-16-13-15(8-5-6-11-18)9-10-17(16)19-2/h9-10,13,18H,3-4,6-7,11-12,14H2,1-2H3
InChIKeyMKBVUAYBVJEMNM-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.85
Rot. Bonds8

About 4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol

4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 107754500) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol
PubChem CID107754500
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCCCCCSCc1cc(C#CCCO)ccc1OC
InChIInChI=1S/C17H24O2S/c1-3-4-7-12-20-14-16-13-15(8-5-6-11-18)9-10-17(16)19-2/h9-10,13,18H,3-4,6-7,11-12,14H2,1-2H3
InChIKeyMKBVUAYBVJEMNM-UHFFFAOYSA-N
XLogP3.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol (CID 107754500) is 4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol is CCCCCSCc1cc(C#CCCO)ccc1OC.
What is the InChIKey of 4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is MKBVUAYBVJEMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-3-4-7-12-20-14-16-13-15(8-5-6-11-18)9-10-17(16)19-2/h9-10,13,18H,3-4,6-7,11-12,14H2,1-2H3.
What are the key properties of 4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol?
4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 292.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 107754500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).