2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene

C18H15BrS — CID 172559837

IUPAC2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene
SMILESBrCc1ccc(SCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C18H15BrS/c19-12-14-6-9-18(10-7-14)20-13-15-5-8-16-3-1-2-4-17(16)11-15/h1-11H,12-13H2
InChIKeyLOBFCZZDFCNQGR-UHFFFAOYSA-N
MW343.29 g/mol
LogP6.03
Rot. Bonds4

About 2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene

2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene (PubChem CID 172559837) has the molecular formula C18H15BrS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene.

Molecular Properties

Compound Name2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene
PubChem CID172559837
Molecular FormulaC18H15BrS
Molecular Weight343.29 g/mol
Exact Mass342.01
IUPAC Name2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene
SMILESBrCc1ccc(SCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C18H15BrS/c19-12-14-6-9-18(10-7-14)20-13-15-5-8-16-3-1-2-4-17(16)11-15/h1-11H,12-13H2
InChIKeyLOBFCZZDFCNQGR-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.29
LogP ≤ 56.03
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

4-(naphthalen-2-ylmethylsulfanyl)phenol
CID 175432279
2-(bromomethyl)naphthalene;hydrobromide
CID 158623865
2-[2-[4-(bromomethyl)phenyl]ethynyl]naphthalene
CID 170457112
2-chloro-5-(naphthalen-2-ylsulfanylmethyl)aniline
CID 43519160
2-(2-bromoethylsulfanyl)naphthalene
CID 43519120
2-bromobutane;2-(bromomethyl)naphthalene
CID 145476439
2-(naphthalen-2-ylmethyl)naphthalene
CID 14123480
2-[4-(bromomethyl)phenyl]-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 141345170
2-[4-(bromomethyl)phenyl]sulfonylnaphthalene
CID 54331291
ethane;2-ethylnaphthalene
CID 90684887
2-(cyclopropylsulfanylmethyl)naphthalene
CID 142244232
5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 91686966

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene?
The IUPAC name of 2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene (CID 172559837) is 2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene.
What is the SMILES notation for 2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene?
The canonical SMILES for 2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene is BrCc1ccc(SCc2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene?
The InChIKey is LOBFCZZDFCNQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrS/c19-12-14-6-9-18(10-7-14)20-13-15-5-8-16-3-1-2-4-17(16)11-15/h1-11H,12-13H2.
What are the key properties of 2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene?
2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene has a molecular weight of 343.29 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)phenyl]sulfanylmethyl]naphthalene is sourced from PubChem (CID 172559837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).