1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene

C14H11BrS — CID 102509834

IUPAC1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene
SMILESCC#CSCc1ccc2ccccc2c1Br
InChIInChI=1S/C14H11BrS/c1-2-9-16-10-12-8-7-11-5-3-4-6-13(11)14(12)15/h3-8H,10H2,1H3
InChIKeyRGUPLWPHPKLOFT-UHFFFAOYSA-N
MW291.21 g/mol
LogP4.82
Rot. Bonds2

About 1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene

1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene (PubChem CID 102509834) has the molecular formula C14H11BrS and a molecular weight of 291.21 g/mol. Its IUPAC name is 1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene.

Molecular Properties

Compound Name1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene
PubChem CID102509834
Molecular FormulaC14H11BrS
Molecular Weight291.21 g/mol
Exact Mass289.98
IUPAC Name1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene
SMILESCC#CSCc1ccc2ccccc2c1Br
InChIInChI=1S/C14H11BrS/c1-2-9-16-10-12-8-7-11-5-3-4-6-13(11)14(12)15/h3-8H,10H2,1H3
InChIKeyRGUPLWPHPKLOFT-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene
CID 15485586
2-(1-bromonaphthalen-2-yl)ethane-1,1-diamine
CID 68738414
methyl 2-(1-bromonaphthalen-2-yl)acetate
CID 14492154
(1-bromonaphthalen-2-yl)methyl-triphenylarsanium
CID 71442901
1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene
CID 86225110
CID 173411630
CID 173411630
2-[3,5-bis(1-bromonaphthalen-2-yl)phenyl]-1-bromonaphthalene
CID 71484457
CID 69106852
CID 69106852
2-ethyl-1-(2-ethylnaphthalen-1-yl)oxynaphthalene
CID 23191166
1-bromo-2-phenylnaphthalene
CID 10956972
ethane;methane;phenanthrene
CID 144938954
ethane;methane;phenanthrene
CID 144939263

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene?
The IUPAC name of 1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene (CID 102509834) is 1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene.
What is the SMILES notation for 1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene?
The canonical SMILES for 1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene is CC#CSCc1ccc2ccccc2c1Br.
What is the InChIKey of 1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene?
The InChIKey is RGUPLWPHPKLOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrS/c1-2-9-16-10-12-8-7-11-5-3-4-6-13(11)14(12)15/h3-8H,10H2,1H3.
What are the key properties of 1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene?
1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene has a molecular weight of 291.21 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene is sourced from PubChem (CID 102509834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).