6-methylsulfonyl-3H-1,3-benzothiazole-2-thione

C8H7NO2S3 — CID 18967131

IUPAC6-methylsulfonyl-3H-1,3-benzothiazole-2-thione
SMILESCS(=O)(=O)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C8H7NO2S3/c1-14(10,11)5-2-3-6-7(4-5)13-8(12)9-6/h2-4H,1H3,(H,9,12)
InChIKeyYBSMSNSADXVROP-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.36
Rot. Bonds1

About 6-methylsulfonyl-3H-1,3-benzothiazole-2-thione

6-methylsulfonyl-3H-1,3-benzothiazole-2-thione (PubChem CID 18967131) has the molecular formula C8H7NO2S3 and a molecular weight of 245.35 g/mol. Its IUPAC name is 6-methylsulfonyl-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-methylsulfonyl-3H-1,3-benzothiazole-2-thione
PubChem CID18967131
Molecular FormulaC8H7NO2S3
Molecular Weight245.35 g/mol
Exact Mass244.96
IUPAC Name6-methylsulfonyl-3H-1,3-benzothiazole-2-thione
SMILESCS(=O)(=O)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C8H7NO2S3/c1-14(10,11)5-2-3-6-7(4-5)13-8(12)9-6/h2-4H,1H3,(H,9,12)
InChIKeyYBSMSNSADXVROP-UHFFFAOYSA-N
XLogP2.36
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
Zinc di(benzothiazol-2-yl) disulphide
CID 21930509
3-Methyl-2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride
CID 4912760
2-Oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride
CID 4912765
2(3h)-benzothiazolethione, zinc salt
CID 3000735
2,3-Dihydro-2-thioxobenzothiazole-6-sulphonic acid
CID 2802159
1,3-Benzothiazole-2(3H)-thione--lead (1/1)
CID 20426763
Mercaptobenzothiazole disulphide
CID 19704592
2-Oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
CID 3149144
2(3H)-Benzothiazolethione, sodium salt
CID 21225478
2-Mercaptobenzothiazole, potassium salt
CID 22148759
2(3H)-Benzothiazolethione, compd. with 2-methyl-2-propanamine (1:1)
CID 6454575

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-methylsulfonyl-3H-1,3-benzothiazole-2-thione (CID 18967131) is 6-methylsulfonyl-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-methylsulfonyl-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-methylsulfonyl-3H-1,3-benzothiazole-2-thione is CS(=O)(=O)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 6-methylsulfonyl-3H-1,3-benzothiazole-2-thione?
The InChIKey is YBSMSNSADXVROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S3/c1-14(10,11)5-2-3-6-7(4-5)13-8(12)9-6/h2-4H,1H3,(H,9,12).
What are the key properties of 6-methylsulfonyl-3H-1,3-benzothiazole-2-thione?
6-methylsulfonyl-3H-1,3-benzothiazole-2-thione has a molecular weight of 245.35 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 18967131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).