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

C10H9BrS — CID 15485586

IUPAC1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene
SMILESCC#CSCc1ccccc1Br
InChIInChI=1S/C10H9BrS/c1-2-7-12-8-9-5-3-4-6-10(9)11/h3-6H,8H2,1H3
InChIKeyIOYPBLSETATHLX-UHFFFAOYSA-N
MW241.15 g/mol
LogP3.66
Rot. Bonds2

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

1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene (PubChem CID 15485586) has the molecular formula C10H9BrS and a molecular weight of 241.15 g/mol. Its IUPAC name is 1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene
PubChem CID15485586
Molecular FormulaC10H9BrS
Molecular Weight241.15 g/mol
Exact Mass239.96
IUPAC Name1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene
SMILESCC#CSCc1ccccc1Br
InChIInChI=1S/C10H9BrS/c1-2-7-12-8-9-5-3-4-6-10(9)11/h3-6H,8H2,1H3
InChIKeyIOYPBLSETATHLX-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.15
LogP ≤ 53.66
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-(methylsulfanylmethyl)benzene
CID 4108138
1-bromo-2-(prop-1-ynylsulfanylmethyl)naphthalene
CID 102509834
S-[(2-bromophenyl)methyl] ethanethioate
CID 59749687
2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene
CID 60626405
[1-(2-bromophenyl)-2-methylpropan-2-yl]azanium
CID 156884808
1-bromo-2-(2,2-difluoropropyl)benzene
CID 84698254
(2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane
CID 88597187
3-[(2-bromophenyl)methylsulfanyl]propan-1-ol
CID 60730507
1-bromo-2-(3-bromo-2,2-dimethylpropyl)benzene
CID 66049057
(NE)-N-[1-(2-bromophenyl)propan-2-ylidene]hydroxylamine
CID 89415418
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
(2-bromophenyl)methyl N'-aminocarbamimidothioate
CID 77060781

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene (CID 15485586) is 1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene is CC#CSCc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene?
The InChIKey is IOYPBLSETATHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrS/c1-2-7-12-8-9-5-3-4-6-10(9)11/h3-6H,8H2,1H3.
What are the key properties of 1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene?
1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene has a molecular weight of 241.15 g/mol, XLogP of 3.66, 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)benzene is sourced from PubChem (CID 15485586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).