4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol

C14H22OS — CID 88674446

IUPAC4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
SMILESCC(C)(C)CC(C)(C)C1=CC2SC2(O)C=C1
InChIInChI=1S/C14H22OS/c1-12(2,3)9-13(4,5)10-6-7-14(15)11(8-10)16-14/h6-8,11,15H,9H2,1-5H3
InChIKeyCOOCXHSGXWAOHD-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.75
Rot. Bonds2

About 4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol

4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol (PubChem CID 88674446) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol.

Molecular Properties

Compound Name4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
PubChem CID88674446
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
SMILESCC(C)(C)CC(C)(C)C1=CC2SC2(O)C=C1
InChIInChI=1S/C14H22OS/c1-12(2,3)9-13(4,5)10-6-7-14(15)11(8-10)16-14/h6-8,11,15H,9H2,1-5H3
InChIKeyCOOCXHSGXWAOHD-UHFFFAOYSA-N
XLogP3.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The IUPAC name of 4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol (CID 88674446) is 4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol.
What is the SMILES notation for 4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The canonical SMILES for 4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol is CC(C)(C)CC(C)(C)C1=CC2SC2(O)C=C1.
What is the InChIKey of 4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The InChIKey is COOCXHSGXWAOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-12(2,3)9-13(4,5)10-6-7-14(15)11(8-10)16-14/h6-8,11,15H,9H2,1-5H3.
What are the key properties of 4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol has a molecular weight of 238.40 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,4-trimethylpentan-2-yl)-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol is sourced from PubChem (CID 88674446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).