S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine

C21H33N2OS2+ — CID 54459862

IUPACS-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine
SMILESCCOc1ccc2c(c1)SC(SN)[N+]2(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H33N2OS2/c1-2-24-18-13-14-19-20(15-18)25-21(26-22)23(19,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h13-17,21H,2-12,22H2,1H3/q+1
InChIKeyHSKRSIMRUKHVLO-UHFFFAOYSA-N
MW393.64 g/mol
LogP6.05
Rot. Bonds5

About S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine

S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine (PubChem CID 54459862) has the molecular formula C21H33N2OS2+ and a molecular weight of 393.64 g/mol. Its IUPAC name is S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine.

Molecular Properties

Compound NameS-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine
PubChem CID54459862
Molecular FormulaC21H33N2OS2+
Molecular Weight393.64 g/mol
Exact Mass393.20
IUPAC NameS-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine
SMILESCCOc1ccc2c(c1)SC(SN)[N+]2(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H33N2OS2/c1-2-24-18-13-14-19-20(15-18)25-21(26-22)23(19,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h13-17,21H,2-12,22H2,1H3/q+1
InChIKeyHSKRSIMRUKHVLO-UHFFFAOYSA-N
XLogP6.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine?
The IUPAC name of S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine (CID 54459862) is S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine.
What is the SMILES notation for S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine?
The canonical SMILES for S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine is CCOc1ccc2c(c1)SC(SN)[N+]2(C1CCCCC1)C1CCCCC1.
What is the InChIKey of S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine?
The InChIKey is HSKRSIMRUKHVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2OS2/c1-2-24-18-13-14-19-20(15-18)25-21(26-22)23(19,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h13-17,21H,2-12,22H2,1H3/q+1.
What are the key properties of S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine?
S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine has a molecular weight of 393.64 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine is sourced from PubChem (CID 54459862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).