8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one

C22H21NOS2 — CID 22120369

IUPAC8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one
SMILESCC1(C)CC(=O)c2c(SCc3ccccc3)ccc(-c3nccs3)c2C1
InChIInChI=1S/C22H21NOS2/c1-22(2)12-17-16(21-23-10-11-25-21)8-9-19(20(17)18(24)13-22)26-14-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3
InChIKeyMERHRXAOZMGOLT-UHFFFAOYSA-N
MW379.55 g/mol
LogP6.26
Rot. Bonds4

About 8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one

8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one (PubChem CID 22120369) has the molecular formula C22H21NOS2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one
PubChem CID22120369
Molecular FormulaC22H21NOS2
Molecular Weight379.55 g/mol
Exact Mass379.11
IUPAC Name8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one
SMILESCC1(C)CC(=O)c2c(SCc3ccccc3)ccc(-c3nccs3)c2C1
InChIInChI=1S/C22H21NOS2/c1-22(2)12-17-16(21-23-10-11-25-21)8-9-19(20(17)18(24)13-22)26-14-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3
InChIKeyMERHRXAOZMGOLT-UHFFFAOYSA-N
XLogP6.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
The IUPAC name of 8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one (CID 22120369) is 8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one.
What is the SMILES notation for 8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
The canonical SMILES for 8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one is CC1(C)CC(=O)c2c(SCc3ccccc3)ccc(-c3nccs3)c2C1.
What is the InChIKey of 8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
The InChIKey is MERHRXAOZMGOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NOS2/c1-22(2)12-17-16(21-23-10-11-25-21)8-9-19(20(17)18(24)13-22)26-14-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3.
What are the key properties of 8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one has a molecular weight of 379.55 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one is sourced from PubChem (CID 22120369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).