1,3,4,5,6,7-hexahydro-2-benzothionine

C12H16S — CID 10583916

IUPAC1,3,4,5,6,7-hexahydro-2-benzothionine
SMILESc1ccc2c(c1)CCCCCSC2
InChIInChI=1S/C12H16S/c1-2-6-11-7-3-4-8-12(11)10-13-9-5-1/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyWSNPGCQLFNFJAB-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.65
Rot. Bonds

About 1,3,4,5,6,7-hexahydro-2-benzothionine

1,3,4,5,6,7-hexahydro-2-benzothionine (PubChem CID 10583916) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 1,3,4,5,6,7-hexahydro-2-benzothionine.

Molecular Properties

Compound Name1,3,4,5,6,7-hexahydro-2-benzothionine
PubChem CID10583916
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name1,3,4,5,6,7-hexahydro-2-benzothionine
SMILESc1ccc2c(c1)CCCCCSC2
InChIInChI=1S/C12H16S/c1-2-6-11-7-3-4-8-12(11)10-13-9-5-1/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyWSNPGCQLFNFJAB-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,7-hexahydro-2-benzothionine?
The IUPAC name of 1,3,4,5,6,7-hexahydro-2-benzothionine (CID 10583916) is 1,3,4,5,6,7-hexahydro-2-benzothionine.
What is the SMILES notation for 1,3,4,5,6,7-hexahydro-2-benzothionine?
The canonical SMILES for 1,3,4,5,6,7-hexahydro-2-benzothionine is c1ccc2c(c1)CCCCCSC2.
What is the InChIKey of 1,3,4,5,6,7-hexahydro-2-benzothionine?
The InChIKey is WSNPGCQLFNFJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-2-6-11-7-3-4-8-12(11)10-13-9-5-1/h3-4,7-8H,1-2,5-6,9-10H2.
What are the key properties of 1,3,4,5,6,7-hexahydro-2-benzothionine?
1,3,4,5,6,7-hexahydro-2-benzothionine has a molecular weight of 192.33 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6,7-hexahydro-2-benzothionine is sourced from PubChem (CID 10583916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).