5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol

C9H16OS — CID 79949343

IUPAC5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol
SMILESCC(C)=CC1(O)CSC(C)C1
InChIInChI=1S/C9H16OS/c1-7(2)4-9(10)5-8(3)11-6-9/h4,8,10H,5-6H2,1-3H3
InChIKeyTXYYDZQQMDSKKC-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.21
Rot. Bonds1

About 5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol

5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol (PubChem CID 79949343) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol.

Molecular Properties

Compound Name5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol
PubChem CID79949343
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol
SMILESCC(C)=CC1(O)CSC(C)C1
InChIInChI=1S/C9H16OS/c1-7(2)4-9(10)5-8(3)11-6-9/h4,8,10H,5-6H2,1-3H3
InChIKeyTXYYDZQQMDSKKC-UHFFFAOYSA-N
XLogP2.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol?
The IUPAC name of 5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol (CID 79949343) is 5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol.
What is the SMILES notation for 5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol?
The canonical SMILES for 5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol is CC(C)=CC1(O)CSC(C)C1.
What is the InChIKey of 5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol?
The InChIKey is TXYYDZQQMDSKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-7(2)4-9(10)5-8(3)11-6-9/h4,8,10H,5-6H2,1-3H3.
What are the key properties of 5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol?
5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol has a molecular weight of 172.29 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylprop-1-enyl)thiolan-3-ol is sourced from PubChem (CID 79949343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).