3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride

C20H21Cl2NO3S2 — CID 87793944

IUPAC3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride
SMILESO=S(=O)(Cl)Cl.c1ccc(COc2ccc3c(C4CCCCC4)nsc3c2)cc1
InChIInChI=1S/C20H21NOS.Cl2O2S/c1-3-7-15(8-4-1)14-22-17-11-12-18-19(13-17)23-21-20(18)16-9-5-2-6-10-16;1-5(2,3)4/h1,3-4,7-8,11-13,16H,2,5-6,9-10,14H2;
InChIKeyHTVYLZMRPOYIFR-UHFFFAOYSA-N
MW458.43 g/mol
LogP6.63
Rot. Bonds4

About 3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride

3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride (PubChem CID 87793944) has the molecular formula C20H21Cl2NO3S2 and a molecular weight of 458.43 g/mol. Its IUPAC name is 3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride.

Molecular Properties

Compound Name3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride
PubChem CID87793944
Molecular FormulaC20H21Cl2NO3S2
Molecular Weight458.43 g/mol
Exact Mass457.03
IUPAC Name3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride
SMILESO=S(=O)(Cl)Cl.c1ccc(COc2ccc3c(C4CCCCC4)nsc3c2)cc1
InChIInChI=1S/C20H21NOS.Cl2O2S/c1-3-7-15(8-4-1)14-22-17-11-12-18-19(13-17)23-21-20(18)16-9-5-2-6-10-16;1-5(2,3)4/h1,3-4,7-8,11-13,16H,2,5-6,9-10,14H2;
InChIKeyHTVYLZMRPOYIFR-UHFFFAOYSA-N
XLogP6.63
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride?
The IUPAC name of 3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride (CID 87793944) is 3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride.
What is the SMILES notation for 3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride?
The canonical SMILES for 3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride is O=S(=O)(Cl)Cl.c1ccc(COc2ccc3c(C4CCCCC4)nsc3c2)cc1.
What is the InChIKey of 3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride?
The InChIKey is HTVYLZMRPOYIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS.Cl2O2S/c1-3-7-15(8-4-1)14-22-17-11-12-18-19(13-17)23-21-20(18)16-9-5-2-6-10-16;1-5(2,3)4/h1,3-4,7-8,11-13,16H,2,5-6,9-10,14H2;.
What are the key properties of 3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride?
3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride has a molecular weight of 458.43 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-phenylmethoxy-1,2-benzothiazole;sulfuryl dichloride is sourced from PubChem (CID 87793944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).