(4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone

C18H13BrOS — CID 79593292

IUPAC(4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C18H13BrOS/c1-21-17-9-5-4-8-15(17)18(20)14-10-11-16(19)13-7-3-2-6-12(13)14/h2-11H,1H3
InChIKeyCTTFAYVCLWBENZ-UHFFFAOYSA-N
MW357.27 g/mol
LogP5.56
Rot. Bonds3

About (4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone

(4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone (PubChem CID 79593292) has the molecular formula C18H13BrOS and a molecular weight of 357.27 g/mol. Its IUPAC name is (4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone
PubChem CID79593292
Molecular FormulaC18H13BrOS
Molecular Weight357.27 g/mol
Exact Mass355.99
IUPAC Name(4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C18H13BrOS/c1-21-17-9-5-4-8-15(17)18(20)14-10-11-16(19)13-7-3-2-6-12(13)14/h2-11H,1H3
InChIKeyCTTFAYVCLWBENZ-UHFFFAOYSA-N
XLogP5.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.27
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-methoxyphenyl)-(2-methylsulfanylphenyl)methanone
CID 79214245
2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
CID 23586491
1H-indol-3-yl-(2-methylsulfanylphenyl)methanone
CID 79214624
(4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone
CID 79802342
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
(5-bromothiophen-2-yl)-(2-methylsulfanylphenyl)methanone
CID 79214842
(2,4-dichlorophenyl)-(2-methylsulfanylphenyl)methanone
CID 79214960
(3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone
CID 79214857
2-methylsulfanylbenzoate
CID 6932478
N'-(2-bromobenzoyl)-2-methylsulfanylbenzohydrazide
CID 4807983
isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone
CID 114970947
(4-bromonaphthalen-1-yl)-(4-ethylphenyl)methanone
CID 79593276

Frequently Asked Questions

What is the IUPAC name of (4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone?
The IUPAC name of (4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone (CID 79593292) is (4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for (4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for (4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)c1ccc(Br)c2ccccc12.
What is the InChIKey of (4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone?
The InChIKey is CTTFAYVCLWBENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrOS/c1-21-17-9-5-4-8-15(17)18(20)14-10-11-16(19)13-7-3-2-6-12(13)14/h2-11H,1H3.
What are the key properties of (4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone?
(4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone has a molecular weight of 357.27 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 79593292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).