2-[3-(2-methylprop-1-enoxy)propyl]thiane

C12H22OS — CID 176603200

IUPAC2-[3-(2-methylprop-1-enoxy)propyl]thiane
SMILESCC(C)=COCCCC1CCCCS1
InChIInChI=1S/C12H22OS/c1-11(2)10-13-8-5-7-12-6-3-4-9-14-12/h10,12H,3-9H2,1-2H3
InChIKeyWIZPXDPTLHBQAE-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.99
Rot. Bonds5

About 2-[3-(2-methylprop-1-enoxy)propyl]thiane

2-[3-(2-methylprop-1-enoxy)propyl]thiane (PubChem CID 176603200) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-[3-(2-methylprop-1-enoxy)propyl]thiane.

Molecular Properties

Compound Name2-[3-(2-methylprop-1-enoxy)propyl]thiane
PubChem CID176603200
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-[3-(2-methylprop-1-enoxy)propyl]thiane
SMILESCC(C)=COCCCC1CCCCS1
InChIInChI=1S/C12H22OS/c1-11(2)10-13-8-5-7-12-6-3-4-9-14-12/h10,12H,3-9H2,1-2H3
InChIKeyWIZPXDPTLHBQAE-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
2-[3-(2-Methylprop-1-enoxy)propyl]thiocane
CID 176603409
2-[3-(2-Methylprop-1-enoxy)propyl]thiolane
CID 176603435
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
3-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603683
4-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603750
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiane
CID 176603813
2-[3-(2-Methylprop-1-enoxy)propyl]thiane 1,1-dioxide
CID 176603897
2-[2-(Cyclopentylidenemethoxy)ethyl]thiane
CID 176603927
2-(2-Methylprop-1-enoxymethyl)thiocane
CID 176603966
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane
CID 176604003
2-[2-(Cyclohexylidenemethoxy)ethyl]thiane
CID 176604041

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiane?
The IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiane (CID 176603200) is 2-[3-(2-methylprop-1-enoxy)propyl]thiane.
What is the SMILES notation for 2-[3-(2-methylprop-1-enoxy)propyl]thiane?
The canonical SMILES for 2-[3-(2-methylprop-1-enoxy)propyl]thiane is CC(C)=COCCCC1CCCCS1.
What is the InChIKey of 2-[3-(2-methylprop-1-enoxy)propyl]thiane?
The InChIKey is WIZPXDPTLHBQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(2)10-13-8-5-7-12-6-3-4-9-14-12/h10,12H,3-9H2,1-2H3.
What are the key properties of 2-[3-(2-methylprop-1-enoxy)propyl]thiane?
2-[3-(2-methylprop-1-enoxy)propyl]thiane has a molecular weight of 214.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-1-enoxy)propyl]thiane is sourced from PubChem (CID 176603200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).