4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol

C22H40OS2 — CID 143203212

IUPAC4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol
SMILESCCCC(CCC)C1(O)c2ccsc2CC1(C)C.CCCCCCS
InChIInChI=1S/C16H26OS.C6H14S/c1-5-7-12(8-6-2)16(17)13-9-10-18-14(13)11-15(16,3)4;1-2-3-4-5-6-7/h9-10,12,17H,5-8,11H2,1-4H3;7H,2-6H2,1H3
InChIKeyFHGVHMPSGQBPEC-UHFFFAOYSA-N
MW384.70 g/mol
LogP7.23
Rot. Bonds9

About 4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol

4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol (PubChem CID 143203212) has the molecular formula C22H40OS2 and a molecular weight of 384.70 g/mol. Its IUPAC name is 4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol.

Molecular Properties

Compound Name4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol
PubChem CID143203212
Molecular FormulaC22H40OS2
Molecular Weight384.70 g/mol
Exact Mass384.25
IUPAC Name4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol
SMILESCCCC(CCC)C1(O)c2ccsc2CC1(C)C.CCCCCCS
InChIInChI=1S/C16H26OS.C6H14S/c1-5-7-12(8-6-2)16(17)13-9-10-18-14(13)11-15(16,3)4;1-2-3-4-5-6-7/h9-10,12,17H,5-8,11H2,1-4H3;7H,2-6H2,1H3
InChIKeyFHGVHMPSGQBPEC-UHFFFAOYSA-N
XLogP7.23
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.70
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol?
The IUPAC name of 4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol (CID 143203212) is 4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol.
What is the SMILES notation for 4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol?
The canonical SMILES for 4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol is CCCC(CCC)C1(O)c2ccsc2CC1(C)C.CCCCCCS.
What is the InChIKey of 4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol?
The InChIKey is FHGVHMPSGQBPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS.C6H14S/c1-5-7-12(8-6-2)16(17)13-9-10-18-14(13)11-15(16,3)4;1-2-3-4-5-6-7/h9-10,12,17H,5-8,11H2,1-4H3;7H,2-6H2,1H3.
What are the key properties of 4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol?
4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol has a molecular weight of 384.70 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-4-yl-5,5-dimethyl-6H-cyclopenta[b]thiophen-4-ol;hexane-1-thiol is sourced from PubChem (CID 143203212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).