[(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol

C18H15Cl4NO2S — CID 53386968

IUPAC[(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol
SMILESSCC12CO[C@H](c3ccc(Cl)c(Cl)c3)N1[C@H](c1ccc(Cl)c(Cl)c1)OC2
InChIInChI=1S/C18H15Cl4NO2S/c19-12-3-1-10(5-14(12)21)16-23-17(11-2-4-13(20)15(22)6-11)25-8-18(23,9-26)7-24-16/h1-6,16-17,26H,7-9H2/t16-,17+,18?
InChIKeyRQYSRWMJFUBWCQ-JWTNVVGKSA-N
MW451.20 g/mol
LogP6.03
Rot. Bonds3

About [(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol

[(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol (PubChem CID 53386968) has the molecular formula C18H15Cl4NO2S and a molecular weight of 451.20 g/mol. Its IUPAC name is [(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol.

Molecular Properties

Compound Name[(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol
PubChem CID53386968
Molecular FormulaC18H15Cl4NO2S
Molecular Weight451.20 g/mol
Exact Mass448.96
IUPAC Name[(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol
SMILESSCC12CO[C@H](c3ccc(Cl)c(Cl)c3)N1[C@H](c1ccc(Cl)c(Cl)c1)OC2
InChIInChI=1S/C18H15Cl4NO2S/c19-12-3-1-10(5-14(12)21)16-23-17(11-2-4-13(20)15(22)6-11)25-8-18(23,9-26)7-24-16/h1-6,16-17,26H,7-9H2/t16-,17+,18?
InChIKeyRQYSRWMJFUBWCQ-JWTNVVGKSA-N
XLogP6.03
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.20
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol?
The IUPAC name of [(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol (CID 53386968) is [(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol.
What is the SMILES notation for [(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol?
The canonical SMILES for [(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol is SCC12CO[C@H](c3ccc(Cl)c(Cl)c3)N1[C@H](c1ccc(Cl)c(Cl)c1)OC2.
What is the InChIKey of [(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol?
The InChIKey is RQYSRWMJFUBWCQ-JWTNVVGKSA-N. The full InChI is InChI=1S/C18H15Cl4NO2S/c19-12-3-1-10(5-14(12)21)16-23-17(11-2-4-13(20)15(22)6-11)25-8-18(23,9-26)7-24-16/h1-6,16-17,26H,7-9H2/t16-,17+,18?.
What are the key properties of [(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol?
[(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol has a molecular weight of 451.20 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-bis(3,4-dichlorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol is sourced from PubChem (CID 53386968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).