(6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine

C13H17NO2S2 — CID 139356259

IUPAC(6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CSCC2)cc1
InChIInChI=1S/C13H17NO2S2/c1-12-4-6-13(7-5-12)18(15,16)14-8-2-3-10-17-11-9-14/h2-7H,8-11H2,1H3/b3-2-
InChIKeyTTWHNGHUMQHIIR-IHWYPQMZSA-N
MW283.42 g/mol
LogP2.29
Rot. Bonds2

About (6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine

(6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine (PubChem CID 139356259) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is (6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine.

Molecular Properties

Compound Name(6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine
PubChem CID139356259
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name(6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CSCC2)cc1
InChIInChI=1S/C13H17NO2S2/c1-12-4-6-13(7-5-12)18(15,16)14-8-2-3-10-17-11-9-14/h2-7H,8-11H2,1H3/b3-2-
InChIKeyTTWHNGHUMQHIIR-IHWYPQMZSA-N
XLogP2.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 4068383
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CID 102269003
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
(3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 25111305
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 102420468
(6Z)-1-(4-methylphenyl)sulfonyl-2,4,5,8-tetrahydroazocin-3-one
CID 102167757
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
CID 132608825
(3Z,8E)-3-methyl-1-(4-methylphenyl)sulfonyl-5,6,7,10-tetrahydro-2H-azecine
CID 177481345
1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
CID 25193145

Frequently Asked Questions

What is the IUPAC name of (6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine?
The IUPAC name of (6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine (CID 139356259) is (6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine.
What is the SMILES notation for (6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine?
The canonical SMILES for (6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine is Cc1ccc(S(=O)(=O)N2C/C=C\CSCC2)cc1.
What is the InChIKey of (6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine?
The InChIKey is TTWHNGHUMQHIIR-IHWYPQMZSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-12-4-6-13(7-5-12)18(15,16)14-8-2-3-10-17-11-9-14/h2-7H,8-11H2,1H3/b3-2-.
What are the key properties of (6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine?
(6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine has a molecular weight of 283.42 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine is sourced from PubChem (CID 139356259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).