2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene

C16H19BrS — CID 65011948

IUPAC2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene
SMILESCC(C)C(CBr)CSc1ccc2ccccc2c1
InChIInChI=1S/C16H19BrS/c1-12(2)15(10-17)11-18-16-8-7-13-5-3-4-6-14(13)9-16/h3-9,12,15H,10-11H2,1-2H3
InChIKeyGQFCJNWFTCCASO-UHFFFAOYSA-N
MW323.30 g/mol
LogP5.60
Rot. Bonds5

About 2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene

2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene (PubChem CID 65011948) has the molecular formula C16H19BrS and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene
PubChem CID65011948
Molecular FormulaC16H19BrS
Molecular Weight323.30 g/mol
Exact Mass322.04
IUPAC Name2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene
SMILESCC(C)C(CBr)CSc1ccc2ccccc2c1
InChIInChI=1S/C16H19BrS/c1-12(2)15(10-17)11-18-16-8-7-13-5-3-4-6-14(13)9-16/h3-9,12,15H,10-11H2,1-2H3
InChIKeyGQFCJNWFTCCASO-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.30
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-3-(trifluoromethyl)benzene
CID 65011950
1,3-bis(naphthalen-2-ylsulfanyl)propan-2-ol
CID 70684265
(2R,3R)-1,4-bis(naphthalen-2-ylsulfanyl)butane-2,3-diol
CID 101186685
2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
2-[2-(bromomethyl)-3-methylbutoxy]naphthalene
CID 65012394
1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene
CID 65012063
2-(2-bromoethylsulfanyl)naphthalene
CID 43519120
1-naphthalen-2-ylsulfanyl-N-propylpropan-2-amine
CID 64648859
(2-ethyl-3-methylbutyl)sulfanylbenzene
CID 10899831
2-amino-3-naphthalen-2-ylsulfanylpropan-1-ol
CID 64807456
2-(methoxymethylsulfanyl)naphthalene
CID 54008940
ethane;2-propan-2-ylnaphthalene
CID 142226111

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene?
The IUPAC name of 2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene (CID 65011948) is 2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene is CC(C)C(CBr)CSc1ccc2ccccc2c1.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene?
The InChIKey is GQFCJNWFTCCASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrS/c1-12(2)15(10-17)11-18-16-8-7-13-5-3-4-6-14(13)9-16/h3-9,12,15H,10-11H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene?
2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene has a molecular weight of 323.30 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene is sourced from PubChem (CID 65011948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).