S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate

C26H32O2S — CID 122415338

IUPACS-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate
SMILESC=C/C=C\C(=C)C(=C)/C(OCCSC(=O)C(C)(C)CC)=C(\C=C)c1ccccc1
InChIInChI=1S/C26H32O2S/c1-8-11-15-20(4)21(5)24(23(9-2)22-16-13-12-14-17-22)28-18-19-29-25(27)26(6,7)10-3/h8-9,11-17H,1-2,4-5,10,18-19H2,3,6-7H3/b15-11-,24-23-
InChIKeyRAVFCSBIZWJYSO-ISMJYASLSA-N
MW408.61 g/mol
LogP7.15
Rot. Bonds12

About S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate

S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate (PubChem CID 122415338) has the molecular formula C26H32O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate.

Molecular Properties

Compound NameS-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate
PubChem CID122415338
Molecular FormulaC26H32O2S
Molecular Weight408.61 g/mol
Exact Mass408.21
IUPAC NameS-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate
SMILESC=C/C=C\C(=C)C(=C)/C(OCCSC(=O)C(C)(C)CC)=C(\C=C)c1ccccc1
InChIInChI=1S/C26H32O2S/c1-8-11-15-20(4)21(5)24(23(9-2)22-16-13-12-14-17-22)28-18-19-29-25(27)26(6,7)10-3/h8-9,11-17H,1-2,4-5,10,18-19H2,3,6-7H3/b15-11-,24-23-
InChIKeyRAVFCSBIZWJYSO-ISMJYASLSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate with MolForge

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

Launch Full Analysis

Related Compounds

[(2Z,6Z)-4,5-dimethylidenenona-2,6,8-trien-3-yl]benzene
CID 142604894
1-[(3E,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]-3-methyl-5-phenylbenzene
CID 145272446
2-(3-oxoprop-1-en-2-ylsulfanyl)ethyl benzoate
CID 154936109
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
methanol;prop-2-enoic acid;propyl benzoate
CID 141098726
2-[1-[(E)-hydroperoxydiazenyl]-1-phenylethoxy]ethyl 2,2-dimethylbutanoate
CID 58946993
benzene;(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane;methane
CID 164901853
[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]benzene
CID 89247777
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 155639527

Frequently Asked Questions

What is the IUPAC name of S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate?
The IUPAC name of S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate (CID 122415338) is S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate.
What is the SMILES notation for S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate?
The canonical SMILES for S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate is C=C/C=C\C(=C)C(=C)/C(OCCSC(=O)C(C)(C)CC)=C(\C=C)c1ccccc1.
What is the InChIKey of S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate?
The InChIKey is RAVFCSBIZWJYSO-ISMJYASLSA-N. The full InChI is InChI=1S/C26H32O2S/c1-8-11-15-20(4)21(5)24(23(9-2)22-16-13-12-14-17-22)28-18-19-29-25(27)26(6,7)10-3/h8-9,11-17H,1-2,4-5,10,18-19H2,3,6-7H3/b15-11-,24-23-.
What are the key properties of S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate?
S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate has a molecular weight of 408.61 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(3Z,7Z)-5,6-dimethylidene-3-phenyldeca-1,3,7,9-tetraen-4-yl]oxyethyl] 2,2-dimethylbutanethioate is sourced from PubChem (CID 122415338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).