2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate

C12H17NO3S3 — CID 101348005

IUPAC2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN2CSCSC2)cc1
InChIInChI=1S/C12H17NO3S3/c1-11-2-4-12(5-3-11)19(14,15)16-7-6-13-8-17-10-18-9-13/h2-5H,6-10H2,1H3
InChIKeyPYTNCRAOGLRBMZ-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.35
Rot. Bonds5

About 2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate

2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 101348005) has the molecular formula C12H17NO3S3 and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate
PubChem CID101348005
Molecular FormulaC12H17NO3S3
Molecular Weight319.47 g/mol
Exact Mass319.04
IUPAC Name2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN2CSCSC2)cc1
InChIInChI=1S/C12H17NO3S3/c1-11-2-4-12(5-3-11)19(14,15)16-7-6-13-8-17-10-18-9-13/h2-5H,6-10H2,1H3
InChIKeyPYTNCRAOGLRBMZ-UHFFFAOYSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-((4-Methylphenyl)sulphonyl)morpholine
CID 80645
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, 4-methylbenzenesulfonate (1:1)
CID 10923804
Ethanol, 2-(dimethylamino)-, 4-methylbenzenesulfonate (1:1)
CID 113103
Ethanol, 2,2',2''-nitrilotris-, 4-methylbenzenesulfonate (1:1)
CID 171134
2-(4-Tosylpiperazin-1-yl)ethanol
CID 796342
Toluene-4-sulfonic acid 1-methyl-piperidin-4-yl ester
CID 287333
Morpholine, 4-(2-(4-tolylsulfonyl)ethyl)-, hydrochloride
CID 3050843
Morpholine, 4-ethyl-, 4-methylbenzenesulfonate (1:1)
CID 111543
p-Toluenesulfonamide, N-(2-hydroxyethyl)-N-methyl-, p-toluenesulfonate
CID 101216
4-{2-[(4-Methylphenyl)sulfonyl]ethyl}morpholine
CID 253895
4-(4-Methylphenyl)sulfonyldisulfanylmorpholine
CID 333604
2-(Dimethylamino)ethyl 4-methylbenzenesulfonate
CID 10955774

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate (CID 101348005) is 2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCN2CSCSC2)cc1.
What is the InChIKey of 2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is PYTNCRAOGLRBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S3/c1-11-2-4-12(5-3-11)19(14,15)16-7-6-13-8-17-10-18-9-13/h2-5H,6-10H2,1H3.
What are the key properties of 2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate?
2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 319.47 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,5-dithiazinan-5-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 101348005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).