(2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride

C11H17Cl2NO4S — CID 158924541

IUPAC(2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride
SMILESCC(C)[C@H](N)C(=O)O.O=S(=O)(Cl)Cl.c1ccccc1
InChIInChI=1S/C6H6.C5H11NO2.Cl2O2S/c1-2-4-6-5-3-1;1-3(2)4(6)5(7)8;1-5(2,3)4/h1-6H;3-4H,6H2,1-2H3,(H,7,8);/t;4-;/m.0./s1
InChIKeyJIGNGFXRRKJRCO-INZIHYEWSA-N
MW330.23 g/mol
LogP2.45
Rot. Bonds2

About (2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride

(2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride (PubChem CID 158924541) has the molecular formula C11H17Cl2NO4S and a molecular weight of 330.23 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride
PubChem CID158924541
Molecular FormulaC11H17Cl2NO4S
Molecular Weight330.23 g/mol
Exact Mass329.03
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride
SMILESCC(C)[C@H](N)C(=O)O.O=S(=O)(Cl)Cl.c1ccccc1
InChIInChI=1S/C6H6.C5H11NO2.Cl2O2S/c1-2-4-6-5-3-1;1-3(2)4(6)5(7)8;1-5(2,3)4/h1-6H;3-4H,6H2,1-2H3,(H,7,8);/t;4-;/m.0./s1
InChIKeyJIGNGFXRRKJRCO-INZIHYEWSA-N
XLogP2.45
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
CID 159269253
silver 2-amino-3-methylbutanoic acid
CID 19021116
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
(2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride
CID 87642721
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
2-amino-3-methylbutanoic acid;vanadium
CID 175123177
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201
magnesium;2-amino-3-methylbutanoic acid;sulfate
CID 87981474
magnesium;(2S)-2-amino-3-methylbutanoic acid;dichloride
CID 159678853
2-amino-3-methylbutanoic acid;zinc;dihydrate
CID 175445851
2-amino-3-methylbutanoic acid;benzenesulfonic acid
CID 162223719
(2S)-2-amino-3-methylbutanoic acid;silyloxysilane
CID 173116914

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride (CID 158924541) is (2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride is CC(C)[C@H](N)C(=O)O.O=S(=O)(Cl)Cl.c1ccccc1.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride?
The InChIKey is JIGNGFXRRKJRCO-INZIHYEWSA-N. The full InChI is InChI=1S/C6H6.C5H11NO2.Cl2O2S/c1-2-4-6-5-3-1;1-3(2)4(6)5(7)8;1-5(2,3)4/h1-6H;3-4H,6H2,1-2H3,(H,7,8);/t;4-;/m.0./s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride?
(2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride has a molecular weight of 330.23 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride is sourced from PubChem (CID 158924541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).