3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one

C16H21OS3+ — CID 164666711

IUPAC3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one
SMILESCSC(SC)=C(C(=O)c1ccccc1)[S+]1CCCC1C
InChIInChI=1S/C16H21OS3/c1-12-8-7-11-20(12)15(16(18-2)19-3)14(17)13-9-5-4-6-10-13/h4-6,9-10,12H,7-8,11H2,1-3H3/q+1
InChIKeyRLLIOWCRCRBGIG-UHFFFAOYSA-N
MW325.54 g/mol
LogP4.57
Rot. Bonds5

About 3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one

3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one (PubChem CID 164666711) has the molecular formula C16H21OS3+ and a molecular weight of 325.54 g/mol. Its IUPAC name is 3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one
PubChem CID164666711
Molecular FormulaC16H21OS3+
Molecular Weight325.54 g/mol
Exact Mass325.07
IUPAC Name3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one
SMILESCSC(SC)=C(C(=O)c1ccccc1)[S+]1CCCC1C
InChIInChI=1S/C16H21OS3/c1-12-8-7-11-20(12)15(16(18-2)19-3)14(17)13-9-5-4-6-10-13/h4-6,9-10,12H,7-8,11H2,1-3H3/q+1
InChIKeyRLLIOWCRCRBGIG-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one (CID 164666711) is 3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one is CSC(SC)=C(C(=O)c1ccccc1)[S+]1CCCC1C.
What is the InChIKey of 3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one?
The InChIKey is RLLIOWCRCRBGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21OS3/c1-12-8-7-11-20(12)15(16(18-2)19-3)14(17)13-9-5-4-6-10-13/h4-6,9-10,12H,7-8,11H2,1-3H3/q+1.
What are the key properties of 3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one?
3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one has a molecular weight of 325.54 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methylsulfanyl)-2-(2-methylthiolan-1-ium-1-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 164666711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).