1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene

C11H15BrOS — CID 60778746

IUPAC1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene
SMILESCOCCCSCc1cccc(Br)c1
InChIInChI=1S/C11H15BrOS/c1-13-6-3-7-14-9-10-4-2-5-11(12)8-10/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyUSVMHNMBGFSZGW-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.72
Rot. Bonds6

About 1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene

1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene (PubChem CID 60778746) has the molecular formula C11H15BrOS and a molecular weight of 275.21 g/mol. Its IUPAC name is 1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene
PubChem CID60778746
Molecular FormulaC11H15BrOS
Molecular Weight275.21 g/mol
Exact Mass274.00
IUPAC Name1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene
SMILESCOCCCSCc1cccc(Br)c1
InChIInChI=1S/C11H15BrOS/c1-13-6-3-7-14-9-10-4-2-5-11(12)8-10/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyUSVMHNMBGFSZGW-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(propylsulfanylmethyl)benzene
CID 60645412
1-bromo-3-(ethylsulfanylmethyl)benzene
CID 60643993
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179398
N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine
CID 103178728
3-bromo-5-(2-methoxyethylsulfanylmethyl)aniline
CID 103351171
1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563
1-bromo-3-(tert-butylsulfanylmethyl)benzene
CID 60645629
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane
CID 143308934
2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine
CID 62766081
N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine
CID 62803757
1-bromo-3-[2-(methoxymethoxy)ethyl]benzene
CID 22314975

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene (CID 60778746) is 1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene is COCCCSCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene?
The InChIKey is USVMHNMBGFSZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrOS/c1-13-6-3-7-14-9-10-4-2-5-11(12)8-10/h2,4-5,8H,3,6-7,9H2,1H3.
What are the key properties of 1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene?
1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene has a molecular weight of 275.21 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene is sourced from PubChem (CID 60778746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).