5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate

C25H38O4S2 — CID 58690128

IUPAC5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate
SMILESC=C(C(=O)OCCCCCOCOC(=C)C(Sc1ccccc1)C(C)C)C(S)C(C)C
InChIInChI=1S/C25H38O4S2/c1-18(2)23(30)20(5)25(26)28-16-12-8-11-15-27-17-29-21(6)24(19(3)4)31-22-13-9-7-10-14-22/h7,9-10,13-14,18-19,23-24,30H,5-6,8,11-12,15-17H2,1-4H3
InChIKeyDBUDIUDEXHLVMV-UHFFFAOYSA-N
MW466.71 g/mol
LogP6.53
Rot. Bonds16

About 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate

5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate (PubChem CID 58690128) has the molecular formula C25H38O4S2 and a molecular weight of 466.71 g/mol. Its IUPAC name is 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate.

Molecular Properties

Compound Name5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate
PubChem CID58690128
Molecular FormulaC25H38O4S2
Molecular Weight466.71 g/mol
Exact Mass466.22
IUPAC Name5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate
SMILESC=C(C(=O)OCCCCCOCOC(=C)C(Sc1ccccc1)C(C)C)C(S)C(C)C
InChIInChI=1S/C25H38O4S2/c1-18(2)23(30)20(5)25(26)28-16-12-8-11-15-27-17-29-21(6)24(19(3)4)31-22-13-9-7-10-14-22/h7,9-10,13-14,18-19,23-24,30H,5-6,8,11-12,15-17H2,1-4H3
InChIKeyDBUDIUDEXHLVMV-UHFFFAOYSA-N
XLogP6.53
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate 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 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate?
The IUPAC name of 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate (CID 58690128) is 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate.
What is the SMILES notation for 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate?
The canonical SMILES for 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate is C=C(C(=O)OCCCCCOCOC(=C)C(Sc1ccccc1)C(C)C)C(S)C(C)C.
What is the InChIKey of 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate?
The InChIKey is DBUDIUDEXHLVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4S2/c1-18(2)23(30)20(5)25(26)28-16-12-8-11-15-27-17-29-21(6)24(19(3)4)31-22-13-9-7-10-14-22/h7,9-10,13-14,18-19,23-24,30H,5-6,8,11-12,15-17H2,1-4H3.
What are the key properties of 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate?
5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate has a molecular weight of 466.71 g/mol, XLogP of 6.53, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-3-phenylsulfanylpent-1-en-2-yl)oxymethoxy]pentyl 4-methyl-2-methylidene-3-sulfanylpentanoate is sourced from PubChem (CID 58690128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).