[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate

C25H38O4S2 — CID 10412263

IUPAC[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate
SMILESCCC(CC)(c1ccc(OS(C)(=O)=O)c(C)c1)c1cc(C)c(CCC(O)C(C)(C)C)s1
InChIInChI=1S/C25H38O4S2/c1-9-25(10-2,19-11-12-20(17(3)15-19)29-31(8,27)28)23-16-18(4)21(30-23)13-14-22(26)24(5,6)7/h11-12,15-16,22,26H,9-10,13-14H2,1-8H3
InChIKeyYDNGWWXYJUTCQN-UHFFFAOYSA-N
MW466.71 g/mol
LogP6.15
Rot. Bonds9

About [4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate

[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate (PubChem CID 10412263) has the molecular formula C25H38O4S2 and a molecular weight of 466.71 g/mol. Its IUPAC name is [4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate
PubChem CID10412263
Molecular FormulaC25H38O4S2
Molecular Weight466.71 g/mol
Exact Mass466.22
IUPAC Name[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate
SMILESCCC(CC)(c1ccc(OS(C)(=O)=O)c(C)c1)c1cc(C)c(CCC(O)C(C)(C)C)s1
InChIInChI=1S/C25H38O4S2/c1-9-25(10-2,19-11-12-20(17(3)15-19)29-31(8,27)28)23-16-18(4)21(30-23)13-14-22(26)24(5,6)7/h11-12,15-16,22,26H,9-10,13-14H2,1-8H3
InChIKeyYDNGWWXYJUTCQN-UHFFFAOYSA-N
XLogP6.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate?
The IUPAC name of [4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate (CID 10412263) is [4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate.
What is the SMILES notation for [4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate?
The canonical SMILES for [4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate is CCC(CC)(c1ccc(OS(C)(=O)=O)c(C)c1)c1cc(C)c(CCC(O)C(C)(C)C)s1.
What is the InChIKey of [4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate?
The InChIKey is YDNGWWXYJUTCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4S2/c1-9-25(10-2,19-11-12-20(17(3)15-19)29-31(8,27)28)23-16-18(4)21(30-23)13-14-22(26)24(5,6)7/h11-12,15-16,22,26H,9-10,13-14H2,1-8H3.
What are the key properties of [4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate?
[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate has a molecular weight of 466.71 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylphenyl] methanesulfonate is sourced from PubChem (CID 10412263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).