2-ethylsulfanyl-1,3-benzothiazol-3-ium

C9H10NS2+ — CID 3477999

IUPAC2-ethylsulfanyl-1,3-benzothiazol-3-ium
SMILESCCSc1[nH+]c2ccccc2s1
InChIInChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3/p+1
InChIKeyHKIQFQKRAQSUJI-UHFFFAOYSA-O
MW196.32 g/mol
LogP2.83
Rot. Bonds2

About 2-ethylsulfanyl-1,3-benzothiazol-3-ium

2-ethylsulfanyl-1,3-benzothiazol-3-ium (PubChem CID 3477999) has the molecular formula C9H10NS2+ and a molecular weight of 196.32 g/mol. Its IUPAC name is 2-ethylsulfanyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-ethylsulfanyl-1,3-benzothiazol-3-ium
PubChem CID3477999
Molecular FormulaC9H10NS2+
Molecular Weight196.32 g/mol
Exact Mass196.02
IUPAC Name2-ethylsulfanyl-1,3-benzothiazol-3-ium
SMILESCCSc1[nH+]c2ccccc2s1
InChIInChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3/p+1
InChIKeyHKIQFQKRAQSUJI-UHFFFAOYSA-O
XLogP2.83
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-ethylsulfanyl-1,3-benzothiazol-3-ium (CID 3477999) is 2-ethylsulfanyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-ethylsulfanyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-ethylsulfanyl-1,3-benzothiazol-3-ium is CCSc1[nH+]c2ccccc2s1.
What is the InChIKey of 2-ethylsulfanyl-1,3-benzothiazol-3-ium?
The InChIKey is HKIQFQKRAQSUJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3/p+1.
What are the key properties of 2-ethylsulfanyl-1,3-benzothiazol-3-ium?
2-ethylsulfanyl-1,3-benzothiazol-3-ium has a molecular weight of 196.32 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 3477999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).