(3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate

C15H21NO3S2 — CID 87547931

IUPAC(3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(N3CCSCC3)C2)cc1
InChIInChI=1S/C15H21NO3S2/c1-12-2-4-15(5-3-12)21(17,18)19-14-10-13(11-14)16-6-8-20-9-7-16/h2-5,13-14H,6-11H2,1H3
InChIKeyJJEFIKUUFYADQR-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.28
Rot. Bonds4

About (3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate

(3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate (PubChem CID 87547931) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate
PubChem CID87547931
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name(3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(N3CCSCC3)C2)cc1
InChIInChI=1S/C15H21NO3S2/c1-12-2-4-15(5-3-12)21(17,18)19-14-10-13(11-14)16-6-8-20-9-7-16/h2-5,13-14H,6-11H2,1H3
InChIKeyJJEFIKUUFYADQR-UHFFFAOYSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane
CID 161470733
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate
CID 89203015
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
[3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate
CID 168945269
[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate
CID 178016239
[(2S,7S,9aS)-7-(2-chlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 4-methylbenzenesulfonate
CID 88748982
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
[4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate
CID 177051957
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840

Frequently Asked Questions

What is the IUPAC name of (3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate (CID 87547931) is (3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC(N3CCSCC3)C2)cc1.
What is the InChIKey of (3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate?
The InChIKey is JJEFIKUUFYADQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-12-2-4-15(5-3-12)21(17,18)19-14-10-13(11-14)16-6-8-20-9-7-16/h2-5,13-14H,6-11H2,1H3.
What are the key properties of (3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate?
(3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate has a molecular weight of 327.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87547931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).