2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid)

C17H19NO2S3 — CID 54385695

IUPAC2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid)
SMILESO=C(S)CC(C(=O)S)c1nc2ccc(C3CCCCC3)cc2s1
InChIInChI=1S/C17H19NO2S3/c19-15(21)9-12(17(20)22)16-18-13-7-6-11(8-14(13)23-16)10-4-2-1-3-5-10/h6-8,10,12H,1-5,9H2,(H,19,21)(H,20,22)
InChIKeyVDBUCUSGVZCSFK-UHFFFAOYSA-N
MW365.55 g/mol
LogP4.73
Rot. Bonds5

About 2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid)

2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid) (PubChem CID 54385695) has the molecular formula C17H19NO2S3 and a molecular weight of 365.55 g/mol. Its IUPAC name is 2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid).

Molecular Properties

Compound Name2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid)
PubChem CID54385695
Molecular FormulaC17H19NO2S3
Molecular Weight365.55 g/mol
Exact Mass365.06
IUPAC Name2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid)
SMILESO=C(S)CC(C(=O)S)c1nc2ccc(C3CCCCC3)cc2s1
InChIInChI=1S/C17H19NO2S3/c19-15(21)9-12(17(20)22)16-18-13-7-6-11(8-14(13)23-16)10-4-2-1-3-5-10/h6-8,10,12H,1-5,9H2,(H,19,21)(H,20,22)
InChIKeyVDBUCUSGVZCSFK-UHFFFAOYSA-N
XLogP4.73
TPSA47.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid)?
The IUPAC name of 2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid) (CID 54385695) is 2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid).
What is the SMILES notation for 2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid)?
The canonical SMILES for 2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid) is O=C(S)CC(C(=O)S)c1nc2ccc(C3CCCCC3)cc2s1.
What is the InChIKey of 2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid)?
The InChIKey is VDBUCUSGVZCSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S3/c19-15(21)9-12(17(20)22)16-18-13-7-6-11(8-14(13)23-16)10-4-2-1-3-5-10/h6-8,10,12H,1-5,9H2,(H,19,21)(H,20,22).
What are the key properties of 2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid)?
2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid) has a molecular weight of 365.55 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid) is sourced from PubChem (CID 54385695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).