3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane

C11H20OS — CID 176604345

IUPAC3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane
SMILESC/C=C/OCCC1(C)CCCSC1
InChIInChI=1S/C11H20OS/c1-3-7-12-8-6-11(2)5-4-9-13-10-11/h3,7H,4-6,8-10H2,1-2H3/b7-3+
InChIKeyLOJDMVCWSZQKRM-XVNBXDOJSA-N
MW200.35 g/mol
LogP3.46
Rot. Bonds4

About 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane

3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane (PubChem CID 176604345) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane.

Molecular Properties

Compound Name3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane
PubChem CID176604345
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane
SMILESC/C=C/OCCC1(C)CCCSC1
InChIInChI=1S/C11H20OS/c1-3-7-12-8-6-11(2)5-4-9-13-10-11/h3,7H,4-6,8-10H2,1-2H3/b7-3+
InChIKeyLOJDMVCWSZQKRM-XVNBXDOJSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.46
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-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
4-Methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602960
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
4-Ethyl-4-(2-methylprop-1-enoxymethyl)thiane
CID 176603000
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
2-(Ethenoxymethyl)-2-ethylthiane
CID 176603135
2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603141
2-(3-Ethenoxypropyl)-2-ethyl-1,4-dithiane
CID 176603224
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane
CID 176603250

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane?
The IUPAC name of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane (CID 176604345) is 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane.
What is the SMILES notation for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane?
The canonical SMILES for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane is C/C=C/OCCC1(C)CCCSC1.
What is the InChIKey of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane?
The InChIKey is LOJDMVCWSZQKRM-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-7-12-8-6-11(2)5-4-9-13-10-11/h3,7H,4-6,8-10H2,1-2H3/b7-3+.
What are the key properties of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane?
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane has a molecular weight of 200.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiane is sourced from PubChem (CID 176604345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).