1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene

C11H13BrS — CID 115047980

IUPAC1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene
SMILESCSCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C11H13BrS/c1-13-8-11(5-6-11)9-3-2-4-10(12)7-9/h2-4,7H,5-6,8H2,1H3
InChIKeyIQFHOSRWNHWCRY-UHFFFAOYSA-N
MW257.20 g/mol
LogP3.84
Rot. Bonds3

About 1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene

1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene (PubChem CID 115047980) has the molecular formula C11H13BrS and a molecular weight of 257.20 g/mol. Its IUPAC name is 1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene
PubChem CID115047980
Molecular FormulaC11H13BrS
Molecular Weight257.20 g/mol
Exact Mass255.99
IUPAC Name1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene
SMILESCSCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C11H13BrS/c1-13-8-11(5-6-11)9-3-2-4-10(12)7-9/h2-4,7H,5-6,8H2,1H3
InChIKeyIQFHOSRWNHWCRY-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene
CID 115052251
N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylethanamine
CID 115051899
1-bromo-3-[1-(methoxymethoxymethyl)cyclopropyl]benzene
CID 169228109
3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol
CID 115042718
3-(aminomethyl)-3-(3-bromophenyl)-1-methylcyclopentan-1-ol
CID 115052156
1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene
CID 82087865
1-[1-(3-bromophenyl)cycloheptyl]-N-methylmethanamine
CID 63512242
(2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide
CID 119325122
1-bromo-2-[1-(methylsulfanylmethyl)cyclopropyl]benzene
CID 115047981
[[1-(3-bromophenyl)cyclopropyl]-dideuteriomethoxy]-tri(propan-2-yl)silane
CID 123362857
O-[[1-(3-bromophenyl)cyclopentyl]methyl]hydroxylamine
CID 83693924
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-methoxyurea
CID 56805862

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene?
The IUPAC name of 1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene (CID 115047980) is 1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene.
What is the SMILES notation for 1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene?
The canonical SMILES for 1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene is CSCC1(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene?
The InChIKey is IQFHOSRWNHWCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrS/c1-13-8-11(5-6-11)9-3-2-4-10(12)7-9/h2-4,7H,5-6,8H2,1H3.
What are the key properties of 1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene?
1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene has a molecular weight of 257.20 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-(methylsulfanylmethyl)cyclopropyl]benzene is sourced from PubChem (CID 115047980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).