(2S)-2-bromo-1,1,1-triethoxypropane

C9H19BrO3 — CID 6932530

IUPAC(2S)-2-bromo-1,1,1-triethoxypropane
SMILESCCOC(OCC)(OCC)[C@H](C)Br
InChIInChI=1S/C9H19BrO3/c1-5-11-9(8(4)10,12-6-2)13-7-3/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyGMWXMYZMODXKMM-QMMMGPOBSA-N
MW255.15 g/mol
LogP2.53
Rot. Bonds7

About (2S)-2-bromo-1,1,1-triethoxypropane

(2S)-2-bromo-1,1,1-triethoxypropane (PubChem CID 6932530) has the molecular formula C9H19BrO3 and a molecular weight of 255.15 g/mol. Its IUPAC name is (2S)-2-bromo-1,1,1-triethoxypropane.

Molecular Properties

Compound Name(2S)-2-bromo-1,1,1-triethoxypropane
PubChem CID6932530
Molecular FormulaC9H19BrO3
Molecular Weight255.15 g/mol
Exact Mass254.05
IUPAC Name(2S)-2-bromo-1,1,1-triethoxypropane
SMILESCCOC(OCC)(OCC)[C@H](C)Br
InChIInChI=1S/C9H19BrO3/c1-5-11-9(8(4)10,12-6-2)13-7-3/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyGMWXMYZMODXKMM-QMMMGPOBSA-N
XLogP2.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1,1,1-triethoxypropane
CID 2779285
2-chloro-1,1,1-triethoxypropane
CID 152680412
1,1,1-triethoxypropan-2-ol
CID 87156976
3,3-diethoxy-2,4-dimethylpentane
CID 11788732
benzene;1,1,1-triethoxy-2-methyldecane
CID 159401472
1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane
CID 150368887
(2R)-2-bromo-1-ethoxy-1,1,2-trifluoroethane
CID 7191855
2-chloro-1,1,1-triethoxy-2-methoxyethane
CID 57235223
3-(1,1,1-triethoxypropan-2-yloxy)dioxasilirane
CID 175708401
(1,1-diethoxy-2-methylpropyl) triethyl silicate
CID 175465706
1,1,1-triethoxy-10,10,10-trifluoro-2-methyldecane
CID 150443837
1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane
CID 159703510

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-1,1,1-triethoxypropane?
The IUPAC name of (2S)-2-bromo-1,1,1-triethoxypropane (CID 6932530) is (2S)-2-bromo-1,1,1-triethoxypropane.
What is the SMILES notation for (2S)-2-bromo-1,1,1-triethoxypropane?
The canonical SMILES for (2S)-2-bromo-1,1,1-triethoxypropane is CCOC(OCC)(OCC)[C@H](C)Br.
What is the InChIKey of (2S)-2-bromo-1,1,1-triethoxypropane?
The InChIKey is GMWXMYZMODXKMM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19BrO3/c1-5-11-9(8(4)10,12-6-2)13-7-3/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of (2S)-2-bromo-1,1,1-triethoxypropane?
(2S)-2-bromo-1,1,1-triethoxypropane has a molecular weight of 255.15 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-1,1,1-triethoxypropane is sourced from PubChem (CID 6932530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).