3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol

C17H26OS — CID 139472256

IUPAC3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol
SMILESCC1=CC(O)CC(SCC2C(C)C=CC2C(C)C)=C1
InChIInChI=1S/C17H26OS/c1-11(2)16-6-5-13(4)17(16)10-19-15-8-12(3)7-14(18)9-15/h5-8,11,13-14,16-18H,9-10H2,1-4H3
InChIKeyVPBKPBBZIKLQOP-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.41
Rot. Bonds4

About 3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol

3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol (PubChem CID 139472256) has the molecular formula C17H26OS and a molecular weight of 278.46 g/mol. Its IUPAC name is 3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol
PubChem CID139472256
Molecular FormulaC17H26OS
Molecular Weight278.46 g/mol
Exact Mass278.17
IUPAC Name3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol
SMILESCC1=CC(O)CC(SCC2C(C)C=CC2C(C)C)=C1
InChIInChI=1S/C17H26OS/c1-11(2)16-6-5-13(4)17(16)10-19-15-8-12(3)7-14(18)9-15/h5-8,11,13-14,16-18H,9-10H2,1-4H3
InChIKeyVPBKPBBZIKLQOP-UHFFFAOYSA-N
XLogP4.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol 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 3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol?
The IUPAC name of 3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol (CID 139472256) is 3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol is CC1=CC(O)CC(SCC2C(C)C=CC2C(C)C)=C1.
What is the InChIKey of 3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol?
The InChIKey is VPBKPBBZIKLQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS/c1-11(2)16-6-5-13(4)17(16)10-19-15-8-12(3)7-14(18)9-15/h5-8,11,13-14,16-18H,9-10H2,1-4H3.
What are the key properties of 3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol?
3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol has a molecular weight of 278.46 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methyl-5-propan-2-ylcyclopent-3-en-1-yl)methylsulfanyl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 139472256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).