(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate

C17H16O2S2 — CID 11834856

IUPAC(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate
SMILESCSc1ccc2c(c1)C(OC(C)=O)Cc1ccccc1S2
InChIInChI=1S/C17H16O2S2/c1-11(18)19-15-9-12-5-3-4-6-16(12)21-17-8-7-13(20-2)10-14(15)17/h3-8,10,15H,9H2,1-2H3
InChIKeyCJAQFYXGOHXKEZ-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.72
Rot. Bonds2

About (3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate

(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate (PubChem CID 11834856) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate.

Molecular Properties

Compound Name(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate
PubChem CID11834856
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Name(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate
SMILESCSc1ccc2c(c1)C(OC(C)=O)Cc1ccccc1S2
InChIInChI=1S/C17H16O2S2/c1-11(18)19-15-9-12-5-3-4-6-16(12)21-17-8-7-13(20-2)10-14(15)17/h3-8,10,15H,9H2,1-2H3
InChIKeyCJAQFYXGOHXKEZ-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate?
The IUPAC name of (3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate (CID 11834856) is (3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate.
What is the SMILES notation for (3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate?
The canonical SMILES for (3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate is CSc1ccc2c(c1)C(OC(C)=O)Cc1ccccc1S2.
What is the InChIKey of (3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate?
The InChIKey is CJAQFYXGOHXKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S2/c1-11(18)19-15-9-12-5-3-4-6-16(12)21-17-8-7-13(20-2)10-14(15)17/h3-8,10,15H,9H2,1-2H3.
What are the key properties of (3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate?
(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate has a molecular weight of 316.45 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate is sourced from PubChem (CID 11834856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).