(4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate

C20H22ClNO2S — CID 141090710

IUPAC(4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(C)cc1)C1CCc2cc(S)c(Cl)cc2C1
InChIInChI=1S/C20H22ClNO2S/c1-3-22(20(23)24-17-8-4-13(2)5-9-17)16-7-6-14-12-19(25)18(21)11-15(14)10-16/h4-5,8-9,11-12,16,25H,3,6-7,10H2,1-2H3
InChIKeyGLOOSNJVXGVJMO-UHFFFAOYSA-N
MW375.92 g/mol
LogP5.32
Rot. Bonds3

About (4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate

(4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate (PubChem CID 141090710) has the molecular formula C20H22ClNO2S and a molecular weight of 375.92 g/mol. Its IUPAC name is (4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate.

Molecular Properties

Compound Name(4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate
PubChem CID141090710
Molecular FormulaC20H22ClNO2S
Molecular Weight375.92 g/mol
Exact Mass375.11
IUPAC Name(4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(C)cc1)C1CCc2cc(S)c(Cl)cc2C1
InChIInChI=1S/C20H22ClNO2S/c1-3-22(20(23)24-17-8-4-13(2)5-9-17)16-7-6-14-12-19(25)18(21)11-15(14)10-16/h4-5,8-9,11-12,16,25H,3,6-7,10H2,1-2H3
InChIKeyGLOOSNJVXGVJMO-UHFFFAOYSA-N
XLogP5.32
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.92
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate?
The IUPAC name of (4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate (CID 141090710) is (4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate.
What is the SMILES notation for (4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate?
The canonical SMILES for (4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate is CCN(C(=O)Oc1ccc(C)cc1)C1CCc2cc(S)c(Cl)cc2C1.
What is the InChIKey of (4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate?
The InChIKey is GLOOSNJVXGVJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2S/c1-3-22(20(23)24-17-8-4-13(2)5-9-17)16-7-6-14-12-19(25)18(21)11-15(14)10-16/h4-5,8-9,11-12,16,25H,3,6-7,10H2,1-2H3.
What are the key properties of (4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate?
(4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate has a molecular weight of 375.92 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate is sourced from PubChem (CID 141090710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).