2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol

C21H29OPS — CID 89214335

IUPAC2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol
SMILESCCC(CC)(Pc1ccc(C)cc1C(C)S)c1cccc(C)c1O
InChIInChI=1S/C21H29OPS/c1-6-21(7-2,18-10-8-9-15(4)20(18)22)23-19-12-11-14(3)13-17(19)16(5)24/h8-13,16,22-24H,6-7H2,1-5H3
InChIKeySLDFZOHPXTVXDJ-UHFFFAOYSA-N
MW360.50 g/mol
LogP6.02
Rot. Bonds6

About 2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol

2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol (PubChem CID 89214335) has the molecular formula C21H29OPS and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol.

Molecular Properties

Compound Name2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol
PubChem CID89214335
Molecular FormulaC21H29OPS
Molecular Weight360.50 g/mol
Exact Mass360.17
IUPAC Name2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol
SMILESCCC(CC)(Pc1ccc(C)cc1C(C)S)c1cccc(C)c1O
InChIInChI=1S/C21H29OPS/c1-6-21(7-2,18-10-8-9-15(4)20(18)22)23-19-12-11-14(3)13-17(19)16(5)24/h8-13,16,22-24H,6-7H2,1-5H3
InChIKeySLDFZOHPXTVXDJ-UHFFFAOYSA-N
XLogP6.02
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol?
The IUPAC name of 2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol (CID 89214335) is 2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol.
What is the SMILES notation for 2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol?
The canonical SMILES for 2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol is CCC(CC)(Pc1ccc(C)cc1C(C)S)c1cccc(C)c1O.
What is the InChIKey of 2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol?
The InChIKey is SLDFZOHPXTVXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29OPS/c1-6-21(7-2,18-10-8-9-15(4)20(18)22)23-19-12-11-14(3)13-17(19)16(5)24/h8-13,16,22-24H,6-7H2,1-5H3.
What are the key properties of 2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol?
2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol has a molecular weight of 360.50 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylpentan-3-yl]phenol is sourced from PubChem (CID 89214335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).