4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol

C10H16OS — CID 123223096

IUPAC4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol
SMILESCC(C)=CC=CC1(C)CC(O)S1
InChIInChI=1S/C10H16OS/c1-8(2)5-4-6-10(3)7-9(11)12-10/h4-6,9,11H,7H2,1-3H3
InChIKeyBSXGXORJHAAZNH-UHFFFAOYSA-N
MW184.30 g/mol
LogP2.72
Rot. Bonds2

About 4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol

4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol (PubChem CID 123223096) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol.

Molecular Properties

Compound Name4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol
PubChem CID123223096
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol
SMILESCC(C)=CC=CC1(C)CC(O)S1
InChIInChI=1S/C10H16OS/c1-8(2)5-4-6-10(3)7-9(11)12-10/h4-6,9,11H,7H2,1-3H3
InChIKeyBSXGXORJHAAZNH-UHFFFAOYSA-N
XLogP2.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol?
The IUPAC name of 4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol (CID 123223096) is 4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol.
What is the SMILES notation for 4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol?
The canonical SMILES for 4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol is CC(C)=CC=CC1(C)CC(O)S1.
What is the InChIKey of 4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol?
The InChIKey is BSXGXORJHAAZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-8(2)5-4-6-10(3)7-9(11)12-10/h4-6,9,11H,7H2,1-3H3.
What are the key properties of 4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol?
4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol has a molecular weight of 184.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(4-methylpenta-1,3-dienyl)thietan-2-ol is sourced from PubChem (CID 123223096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).