3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide

C14H18O2S — CID 176604573

IUPAC3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide
SMILESC/C(=C/OCC1(C)CS(=O)C1)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-12(13-6-4-3-5-7-13)8-16-9-14(2)10-17(15)11-14/h3-8H,9-11H2,1-2H3/b12-8-
InChIKeyCUNVPDCTWIHOIB-WQLSENKSSA-N
MW250.36 g/mol
LogP2.83
Rot. Bonds4

About 3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide

3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide (PubChem CID 176604573) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide.

Molecular Properties

Compound Name3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide
PubChem CID176604573
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide
SMILESC/C(=C/OCC1(C)CS(=O)C1)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-12(13-6-4-3-5-7-13)8-16-9-14(2)10-17(15)11-14/h3-8H,9-11H2,1-2H3/b12-8-
InChIKeyCUNVPDCTWIHOIB-WQLSENKSSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiolane 1-oxide
CID 176604214
2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiirane 1-oxide
CID 176603220
4-ethyl-4-[[(Z)-2-phenylprop-1-enoxy]methyl]thiane
CID 176603308
2-methyl-2-[2-[(Z)-2-phenylprop-1-enoxy]ethyl]thiirane
CID 176604237
1-[(Z)-hex-3-enoxy]prop-1-en-2-ylbenzene
CID 155674731
2-[3-[(Z)-2-phenylprop-1-enoxy]propyl]thiocane 1-oxide
CID 176603526
2-ethyl-2-[[(Z)-2-phenylprop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane
CID 176603329
4-[[(Z)-2-phenylprop-1-enoxy]methyl]oxane
CID 176604802
2,8-diphenylnona-2,7-dien-5-one
CID 139864359
2-phenylprop-1-enyl but-3-enoate
CID 174681900
[(Z)-4-bromobut-2-en-2-yl]benzene
CID 68809722
(1-methylcyclopropyl)methyl benzoate
CID 10465127

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide?
The IUPAC name of 3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide (CID 176604573) is 3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide.
What is the SMILES notation for 3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide?
The canonical SMILES for 3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide is C/C(=C/OCC1(C)CS(=O)C1)c1ccccc1.
What is the InChIKey of 3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide?
The InChIKey is CUNVPDCTWIHOIB-WQLSENKSSA-N. The full InChI is InChI=1S/C14H18O2S/c1-12(13-6-4-3-5-7-13)8-16-9-14(2)10-17(15)11-14/h3-8H,9-11H2,1-2H3/b12-8-.
What are the key properties of 3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide?
3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide has a molecular weight of 250.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[(Z)-2-phenylprop-1-enoxy]methyl]thietane 1-oxide is sourced from PubChem (CID 176604573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).