4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine

C12H14N2O4S2 — CID 86665423

IUPAC4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1N=C=S
InChIInChI=1S/C12H14N2O4S2/c1-17-12-3-2-10(8-11(12)13-9-19)20(15,16)14-4-6-18-7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyWQIBFDLBUTXCSF-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.45
Rot. Bonds4

About 4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine

4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine (PubChem CID 86665423) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine.

Molecular Properties

Compound Name4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine
PubChem CID86665423
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Name4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1N=C=S
InChIInChI=1S/C12H14N2O4S2/c1-17-12-3-2-10(8-11(12)13-9-19)20(15,16)14-4-6-18-7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyWQIBFDLBUTXCSF-UHFFFAOYSA-N
XLogP1.45
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
4-(4-ethyl-3-methoxyphenyl)sulfonylmorpholine
CID 166828516
4-[3-[(2S)-butan-2-yl]-4-methoxyphenyl]sulfonylmorpholine
CID 935135
3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidine
CID 110740054
2-methoxy-N'-(4-methoxybenzoyl)-5-morpholin-4-ylsulfonylbenzohydrazide
CID 24536047
N-cyclopropyl-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 26736864
3-bromo-4-methoxy-N-(4-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 1349058
4-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonylmorpholine
CID 46088188
[4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603024
N-(2,4-dimethylpentan-3-yl)-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 28591079
(3,5-dimethylpiperidin-1-yl)-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 51197836
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304

Frequently Asked Questions

What is the IUPAC name of 4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine?
The IUPAC name of 4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine (CID 86665423) is 4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine.
What is the SMILES notation for 4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine?
The canonical SMILES for 4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine is COc1ccc(S(=O)(=O)N2CCOCC2)cc1N=C=S.
What is the InChIKey of 4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine?
The InChIKey is WQIBFDLBUTXCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c1-17-12-3-2-10(8-11(12)13-9-19)20(15,16)14-4-6-18-7-5-14/h2-3,8H,4-7H2,1H3.
What are the key properties of 4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine?
4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine has a molecular weight of 314.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine is sourced from PubChem (CID 86665423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).