(3S)-3-iodo-1-methoxy-2-methylbutane

C6H13IO — CID 88880583

IUPAC(3S)-3-iodo-1-methoxy-2-methylbutane
SMILESCOCC(C)[C@H](C)I
InChIInChI=1S/C6H13IO/c1-5(4-8-3)6(2)7/h5-6H,4H2,1-3H3/t5?,6-/m0/s1
InChIKeyKSVWKJGCDUMJDA-GDVGLLTNSA-N
MW228.07 g/mol
LogP2.09
Rot. Bonds3

About (3S)-3-iodo-1-methoxy-2-methylbutane

(3S)-3-iodo-1-methoxy-2-methylbutane (PubChem CID 88880583) has the molecular formula C6H13IO and a molecular weight of 228.07 g/mol. Its IUPAC name is (3S)-3-iodo-1-methoxy-2-methylbutane.

Molecular Properties

Compound Name(3S)-3-iodo-1-methoxy-2-methylbutane
PubChem CID88880583
Molecular FormulaC6H13IO
Molecular Weight228.07 g/mol
Exact Mass228.00
IUPAC Name(3S)-3-iodo-1-methoxy-2-methylbutane
SMILESCOCC(C)[C@H](C)I
InChIInChI=1S/C6H13IO/c1-5(4-8-3)6(2)7/h5-6H,4H2,1-3H3/t5?,6-/m0/s1
InChIKeyKSVWKJGCDUMJDA-GDVGLLTNSA-N
XLogP2.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.07
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethoxy-2-(methoxymethyl)-3-methylbutane
CID 59866935
(2S,3S)-2-iodo-3-methylpentane
CID 88913110
(2R)-4-methoxy-3-methylbutan-2-amine
CID 134348590
3-bromo-1-methoxy-2,4-dimethylpentane
CID 79298776
(2R,3R)-4-methoxy-N,N,2,3-tetramethylbutan-1-amine
CID 163903931
2,4-dimethoxy-3-methylbutan-1-amine
CID 116503390
4-methoxy-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 81015723
4-amino-1-methoxy-2-methylpentan-3-ol
CID 116502128
4-methoxy-2,3-dimethylbutanoic acid
CID 79418013
(2R)-2-chloro-1-methoxypropane
CID 94475219
1-methoxy-2-(methoxymethyl)butane
CID 23295181
2-hydroxy-4-methoxy-3-methylbutanenitrile
CID 116502277

Frequently Asked Questions

What is the IUPAC name of (3S)-3-iodo-1-methoxy-2-methylbutane?
The IUPAC name of (3S)-3-iodo-1-methoxy-2-methylbutane (CID 88880583) is (3S)-3-iodo-1-methoxy-2-methylbutane.
What is the SMILES notation for (3S)-3-iodo-1-methoxy-2-methylbutane?
The canonical SMILES for (3S)-3-iodo-1-methoxy-2-methylbutane is COCC(C)[C@H](C)I.
What is the InChIKey of (3S)-3-iodo-1-methoxy-2-methylbutane?
The InChIKey is KSVWKJGCDUMJDA-GDVGLLTNSA-N. The full InChI is InChI=1S/C6H13IO/c1-5(4-8-3)6(2)7/h5-6H,4H2,1-3H3/t5?,6-/m0/s1.
What are the key properties of (3S)-3-iodo-1-methoxy-2-methylbutane?
(3S)-3-iodo-1-methoxy-2-methylbutane has a molecular weight of 228.07 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-iodo-1-methoxy-2-methylbutane is sourced from PubChem (CID 88880583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).