ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole

C10H19NS — CID 142366117

IUPACethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole
SMILESCC.CC1NC2=C(CCCC2)S1
InChIInChI=1S/C8H13NS.C2H6/c1-6-9-7-4-2-3-5-8(7)10-6;1-2/h6,9H,2-5H2,1H3;1-2H3
InChIKeyXVSKWRVAHBJETQ-UHFFFAOYSA-N
MW185.34 g/mol
LogP3.48
Rot. Bonds

About ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole

ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole (PubChem CID 142366117) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Nameethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole
PubChem CID142366117
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Nameethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole
SMILESCC.CC1NC2=C(CCCC2)S1
InChIInChI=1S/C8H13NS.C2H6/c1-6-9-7-4-2-3-5-8(7)10-6;1-2/h6,9H,2-5H2,1H3;1-2H3
InChIKeyXVSKWRVAHBJETQ-UHFFFAOYSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,4,5,6,7-Hexahydrocyclopenta[b][1,4]thiazine
CID 55287037
6-ethyl-5-propyl-3,4-dihydro-2H-1,4-thiazine
CID 85653077
2,3,4,5,6,7-Hexahydro-1,3-benzothiazole
CID 17765736
6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
CID 69032494
6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride
CID 69036823
2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine
CID 69038261
6-Methylsulfanyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine
CID 71022290
2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
CID 89250595
(6R)-6-methylsulfanyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine
CID 89652982
(2-Methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-7-yl)methanamine
CID 129016134
5-Ethyl-2-methyl-4-propyl-2,3-dihydro-1,3-thiazole
CID 132196857
(4S)-2-(aminomethylsulfanyl)-4-N-propylcyclohexene-1,4-diamine
CID 143653342

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole?
The IUPAC name of ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole (CID 142366117) is ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole.
What is the SMILES notation for ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole?
The canonical SMILES for ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole is CC.CC1NC2=C(CCCC2)S1.
What is the InChIKey of ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole?
The InChIKey is XVSKWRVAHBJETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS.C2H6/c1-6-9-7-4-2-3-5-8(7)10-6;1-2/h6,9H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole?
ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole has a molecular weight of 185.34 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 142366117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).