N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine

C16H23NO3S — CID 115510532

IUPACN-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine
SMILESCOc1ccc2c(c1)CC(NC1CCCS(=O)(=O)C1)CC2
InChIInChI=1S/C16H23NO3S/c1-20-16-7-5-12-4-6-14(9-13(12)10-16)17-15-3-2-8-21(18,19)11-15/h5,7,10,14-15,17H,2-4,6,8-9,11H2,1H3
InChIKeyWEVDFOHBSNSJSS-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.72
Rot. Bonds3

About N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine

N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine (PubChem CID 115510532) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine
PubChem CID115510532
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine
SMILESCOc1ccc2c(c1)CC(NC1CCCS(=O)(=O)C1)CC2
InChIInChI=1S/C16H23NO3S/c1-20-16-7-5-12-4-6-14(9-13(12)10-16)17-15-3-2-8-21(18,19)11-15/h5,7,10,14-15,17H,2-4,6,8-9,11H2,1H3
InChIKeyWEVDFOHBSNSJSS-UHFFFAOYSA-N
XLogP1.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine (CID 115510532) is N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine is COc1ccc2c(c1)CC(NC1CCCS(=O)(=O)C1)CC2.
What is the InChIKey of N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine?
The InChIKey is WEVDFOHBSNSJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-20-16-7-5-12-4-6-14(9-13(12)10-16)17-15-3-2-8-21(18,19)11-15/h5,7,10,14-15,17H,2-4,6,8-9,11H2,1H3.
What are the key properties of N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine?
N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine has a molecular weight of 309.43 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 115510532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).