ethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione

C10H15NS2 — CID 143778536

IUPACethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione
SMILESCC.CC1=CC2SC(=S)NC2C=C1
InChIInChI=1S/C8H9NS2.C2H6/c1-5-2-3-6-7(4-5)11-8(10)9-6;1-2/h2-4,6-7H,1H3,(H,9,10);1-2H3
InChIKeyILUOIDGJDVWIAB-UHFFFAOYSA-N
MW213.37 g/mol
LogP2.89
Rot. Bonds

About ethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione

ethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione (PubChem CID 143778536) has the molecular formula C10H15NS2 and a molecular weight of 213.37 g/mol. Its IUPAC name is ethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Nameethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione
PubChem CID143778536
Molecular FormulaC10H15NS2
Molecular Weight213.37 g/mol
Exact Mass213.06
IUPAC Nameethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione
SMILESCC.CC1=CC2SC(=S)NC2C=C1
InChIInChI=1S/C8H9NS2.C2H6/c1-5-2-3-6-7(4-5)11-8(10)9-6;1-2/h2-4,6-7H,1H3,(H,9,10);1-2H3
InChIKeyILUOIDGJDVWIAB-UHFFFAOYSA-N
XLogP2.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3a,7a-dihydro-1,2,3-benzothiadiazole
CID 89180143
5-methyl-3a,7a-dihydro-1H-indole
CID 59013901
6-methyl-3a,7a-dihydro-1,2-benzothiazole
CID 166956333
7-methyl-4a,8a-dihydro-1H-quinolin-2-one
CID 89245804
7-methyl-1,2,3,4,4a,8a-hexahydroisoquinoline
CID 139448431
4-hydroxy-6-methyl-4a,8a-dihydro-1H-quinolin-2-one
CID 143863556
(1R,2S)-4-methylcyclohexa-3,5-diene-1,2-diol
CID 25203479
(1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 175022944
6-fluoro-4-methylcyclohexa-2,4-diene-1-thione
CID 174553016
3-methylbicyclo[4.1.0]hepta-2,4-diene
CID 123395946
methyl-bis(3-methylcyclopenta-2,4-dien-1-yl)silane
CID 162270776
5-fluoro-2,6-dimethylcyclohexa-1,3-diene
CID 89049672

Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione?
The IUPAC name of ethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione (CID 143778536) is ethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for ethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for ethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione is CC.CC1=CC2SC(=S)NC2C=C1.
What is the InChIKey of ethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione?
The InChIKey is ILUOIDGJDVWIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS2.C2H6/c1-5-2-3-6-7(4-5)11-8(10)9-6;1-2/h2-4,6-7H,1H3,(H,9,10);1-2H3.
What are the key properties of ethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione?
ethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione has a molecular weight of 213.37 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-3a,7a-dihydro-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 143778536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).