3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol

C10H18OS — CID 105110163

IUPAC3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol
SMILESC=C(C)CC(O)C1(C)CCCS1
InChIInChI=1S/C10H18OS/c1-8(2)7-9(11)10(3)5-4-6-12-10/h9,11H,1,4-7H2,2-3H3
InChIKeyRJUTWBPRCXGIGX-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.60
Rot. Bonds3

About 3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol

3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol (PubChem CID 105110163) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol
PubChem CID105110163
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol
SMILESC=C(C)CC(O)C1(C)CCCS1
InChIInChI=1S/C10H18OS/c1-8(2)7-9(11)10(3)5-4-6-12-10/h9,11H,1,4-7H2,2-3H3
InChIKeyRJUTWBPRCXGIGX-UHFFFAOYSA-N
XLogP2.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.60
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 3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol?
The IUPAC name of 3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol (CID 105110163) is 3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol.
What is the SMILES notation for 3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol?
The canonical SMILES for 3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol is C=C(C)CC(O)C1(C)CCCS1.
What is the InChIKey of 3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol?
The InChIKey is RJUTWBPRCXGIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-8(2)7-9(11)10(3)5-4-6-12-10/h9,11H,1,4-7H2,2-3H3.
What are the key properties of 3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol?
3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol has a molecular weight of 186.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylthiolan-2-yl)but-3-en-1-ol is sourced from PubChem (CID 105110163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).