(2S)-1-(3-bromopropoxy)-2-methylbutane

C8H17BrO — CID 87892051

IUPAC(2S)-1-(3-bromopropoxy)-2-methylbutane
SMILESCC[C@H](C)COCCCBr
InChIInChI=1S/C8H17BrO/c1-3-8(2)7-10-6-4-5-9/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyYOSGMAREYVYJPE-QMMMGPOBSA-N
MW209.13 g/mol
LogP2.83
Rot. Bonds6

About (2S)-1-(3-bromopropoxy)-2-methylbutane

(2S)-1-(3-bromopropoxy)-2-methylbutane (PubChem CID 87892051) has the molecular formula C8H17BrO and a molecular weight of 209.13 g/mol. Its IUPAC name is (2S)-1-(3-bromopropoxy)-2-methylbutane.

Molecular Properties

Compound Name(2S)-1-(3-bromopropoxy)-2-methylbutane
PubChem CID87892051
Molecular FormulaC8H17BrO
Molecular Weight209.13 g/mol
Exact Mass208.05
IUPAC Name(2S)-1-(3-bromopropoxy)-2-methylbutane
SMILESCC[C@H](C)COCCCBr
InChIInChI=1S/C8H17BrO/c1-3-8(2)7-10-6-4-5-9/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyYOSGMAREYVYJPE-QMMMGPOBSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Butane, 1-bromo-4-(1,1-dimethylethoxy)-
CID 638110
(2R)-1-bromo-3-(tert-butoxy)-2-methylpropane
CID 12923291
(2S)-1-bromo-3-(tert-butoxy)-2-methylpropane
CID 12923292
1-(2-Bromoethoxy)-3-methylbutane
CID 24688567
2-(Bromomethyl)-1-methoxy-3-methylbutane
CID 65011992
Ethyl alpha-bromoisobutylate
CID 88427072
1-Bromo-3-tert-butoxy-2-methylpropane
CID 12923290
1-Bromo-2-(4,4,4-trifluorobutoxymethyl)butane
CID 82788224
1-Bromo-4-butoxybutane
CID 13587422
3-Bromo-1-(3-bromo-2-methylbutoxy)-2-methylbutane
CID 19797590
1-Bromo-4-methoxy-2-methylbutane
CID 19979159
1-Bromo-1-(1-bromobutoxy)butane
CID 20474086

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-bromopropoxy)-2-methylbutane?
The IUPAC name of (2S)-1-(3-bromopropoxy)-2-methylbutane (CID 87892051) is (2S)-1-(3-bromopropoxy)-2-methylbutane.
What is the SMILES notation for (2S)-1-(3-bromopropoxy)-2-methylbutane?
The canonical SMILES for (2S)-1-(3-bromopropoxy)-2-methylbutane is CC[C@H](C)COCCCBr.
What is the InChIKey of (2S)-1-(3-bromopropoxy)-2-methylbutane?
The InChIKey is YOSGMAREYVYJPE-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H17BrO/c1-3-8(2)7-10-6-4-5-9/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-1-(3-bromopropoxy)-2-methylbutane?
(2S)-1-(3-bromopropoxy)-2-methylbutane has a molecular weight of 209.13 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-bromopropoxy)-2-methylbutane is sourced from PubChem (CID 87892051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).