(3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide

C14H14Cl2N2O3S — CID 138381776

IUPAC(3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide
SMILESCO[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O3S/c1-21-13-8-22(19,20)7-12(13)18-5-4-17-14(18)10-3-2-9(15)6-11(10)16/h2-6,12-13H,7-8H2,1H3/t12-,13-/m1/s1
InChIKeyTVGYVVYDUPQHPY-CHWSQXEVSA-N
MW361.25 g/mol
LogP2.84
Rot. Bonds3

About (3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide

(3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide (PubChem CID 138381776) has the molecular formula C14H14Cl2N2O3S and a molecular weight of 361.25 g/mol. Its IUPAC name is (3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide
PubChem CID138381776
Molecular FormulaC14H14Cl2N2O3S
Molecular Weight361.25 g/mol
Exact Mass360.01
IUPAC Name(3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide
SMILESCO[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O3S/c1-21-13-8-22(19,20)7-12(13)18-5-4-17-14(18)10-3-2-9(15)6-11(10)16/h2-6,12-13H,7-8H2,1H3/t12-,13-/m1/s1
InChIKeyTVGYVVYDUPQHPY-CHWSQXEVSA-N
XLogP2.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide?
The IUPAC name of (3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide (CID 138381776) is (3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide.
What is the SMILES notation for (3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide?
The canonical SMILES for (3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide is CO[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of (3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide?
The InChIKey is TVGYVVYDUPQHPY-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3S/c1-21-13-8-22(19,20)7-12(13)18-5-4-17-14(18)10-3-2-9(15)6-11(10)16/h2-6,12-13H,7-8H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide?
(3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide has a molecular weight of 361.25 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[2-(2,4-dichlorophenyl)imidazol-1-yl]-4-methoxythiolane 1,1-dioxide is sourced from PubChem (CID 138381776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).