(2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane

C21H49ClOS — CID 161083012

IUPAC(2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane
SMILESCC(C)[C@@H](C)O.CC(C)[C@H](C)Cl.CCC(C)C.CSC(C)C(C)C
InChIInChI=1S/C6H14S.C5H11Cl.C5H12O.C5H12/c1-5(2)6(3)7-4;2*1-4(2)5(3)6;1-4-5(2)3/h5-6H,1-4H3;4-5H,1-3H3;4-6H,1-3H3;5H,4H2,1-3H3/t;2*5-;/m.01./s1
InChIKeyUGDONYHUMNHAGK-UNLNEZCHSA-N
MW385.14 g/mol
LogP7.74
Rot. Bonds5

About (2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane

(2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane (PubChem CID 161083012) has the molecular formula C21H49ClOS and a molecular weight of 385.14 g/mol. Its IUPAC name is (2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane.

Molecular Properties

Compound Name(2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane
PubChem CID161083012
Molecular FormulaC21H49ClOS
Molecular Weight385.14 g/mol
Exact Mass384.32
IUPAC Name(2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane
SMILESCC(C)[C@@H](C)O.CC(C)[C@H](C)Cl.CCC(C)C.CSC(C)C(C)C
InChIInChI=1S/C6H14S.C5H11Cl.C5H12O.C5H12/c1-5(2)6(3)7-4;2*1-4(2)5(3)6;1-4-5(2)3/h5-6H,1-4H3;4-5H,1-3H3;4-6H,1-3H3;5H,4H2,1-3H3/t;2*5-;/m.01./s1
InChIKeyUGDONYHUMNHAGK-UNLNEZCHSA-N
XLogP7.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.14
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane?
The IUPAC name of (2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane (CID 161083012) is (2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane.
What is the SMILES notation for (2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane?
The canonical SMILES for (2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane is CC(C)[C@@H](C)O.CC(C)[C@H](C)Cl.CCC(C)C.CSC(C)C(C)C.
What is the InChIKey of (2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane?
The InChIKey is UGDONYHUMNHAGK-UNLNEZCHSA-N. The full InChI is InChI=1S/C6H14S.C5H11Cl.C5H12O.C5H12/c1-5(2)6(3)7-4;2*1-4(2)5(3)6;1-4-5(2)3/h5-6H,1-4H3;4-5H,1-3H3;4-6H,1-3H3;5H,4H2,1-3H3/t;2*5-;/m.01./s1.
What are the key properties of (2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane?
(2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane has a molecular weight of 385.14 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-3-methylbutane;2-methylbutane;(2R)-3-methylbutan-2-ol;2-methyl-3-methylsulfanylbutane is sourced from PubChem (CID 161083012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).