1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene

C13H15BrOS — CID 102132388

IUPAC1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene
SMILESCCC#CCSCc1cc(OC)ccc1Br
InChIInChI=1S/C13H15BrOS/c1-3-4-5-8-16-10-11-9-12(15-2)6-7-13(11)14/h6-7,9H,3,8,10H2,1-2H3
InChIKeyQQTFKLNEWMQXII-UHFFFAOYSA-N
MW299.23 g/mol
LogP4.10
Rot. Bonds4

About 1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene

1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene (PubChem CID 102132388) has the molecular formula C13H15BrOS and a molecular weight of 299.23 g/mol. Its IUPAC name is 1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene
PubChem CID102132388
Molecular FormulaC13H15BrOS
Molecular Weight299.23 g/mol
Exact Mass298.00
IUPAC Name1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene
SMILESCCC#CCSCc1cc(OC)ccc1Br
InChIInChI=1S/C13H15BrOS/c1-3-4-5-8-16-10-11-9-12(15-2)6-7-13(11)14/h6-7,9H,3,8,10H2,1-2H3
InChIKeyQQTFKLNEWMQXII-UHFFFAOYSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 65325949
1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65325800
3-[(2-bromo-5-methoxyphenyl)methyl]heptan-3-amine
CID 65330931
(2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide
CID 65326541
2-(2-bromo-5-methoxyphenyl)ethanamine;hydrochloride
CID 53493299
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2-bromo-1-ethyl-4-methoxybenzene
CID 59138196

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene (CID 102132388) is 1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene is CCC#CCSCc1cc(OC)ccc1Br.
What is the InChIKey of 1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene?
The InChIKey is QQTFKLNEWMQXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrOS/c1-3-4-5-8-16-10-11-9-12(15-2)6-7-13(11)14/h6-7,9H,3,8,10H2,1-2H3.
What are the key properties of 1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene?
1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene has a molecular weight of 299.23 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-2-(pent-2-ynylsulfanylmethyl)benzene is sourced from PubChem (CID 102132388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).