2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol

C9H18OS2 — CID 107766412

IUPAC2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol
SMILESCC(CS)CSC1CCOC1C
InChIInChI=1S/C9H18OS2/c1-7(5-11)6-12-9-3-4-10-8(9)2/h7-9,11H,3-6H2,1-2H3
InChIKeyWBJWMYJGPFSLSZ-UHFFFAOYSA-N
MW206.38 g/mol
LogP2.46
Rot. Bonds4

About 2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol

2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol (PubChem CID 107766412) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol.

Molecular Properties

Compound Name2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol
PubChem CID107766412
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol
SMILESCC(CS)CSC1CCOC1C
InChIInChI=1S/C9H18OS2/c1-7(5-11)6-12-9-3-4-10-8(9)2/h7-9,11H,3-6H2,1-2H3
InChIKeyWBJWMYJGPFSLSZ-UHFFFAOYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol?
The IUPAC name of 2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol (CID 107766412) is 2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol.
What is the SMILES notation for 2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol?
The canonical SMILES for 2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol is CC(CS)CSC1CCOC1C.
What is the InChIKey of 2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol?
The InChIKey is WBJWMYJGPFSLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-7(5-11)6-12-9-3-4-10-8(9)2/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol?
2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol has a molecular weight of 206.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropane-1-thiol is sourced from PubChem (CID 107766412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).