(2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol

C12H17ClO — CID 97294242

IUPAC(2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol
SMILESCc1ccc(Cl)cc1[C@@](C)(O)C(C)C
InChIInChI=1S/C12H17ClO/c1-8(2)12(4,14)11-7-10(13)6-5-9(11)3/h5-8,14H,1-4H3/t12-/m0/s1
InChIKeyZMRULXVPVWFARX-LBPRGKRZSA-N
MW212.72 g/mol
LogP3.51
Rot. Bonds2

About (2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol

(2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol (PubChem CID 97294242) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol
PubChem CID97294242
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name(2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol
SMILESCc1ccc(Cl)cc1[C@@](C)(O)C(C)C
InChIInChI=1S/C12H17ClO/c1-8(2)12(4,14)11-7-10(13)6-5-9(11)3/h5-8,14H,1-4H3/t12-/m0/s1
InChIKeyZMRULXVPVWFARX-LBPRGKRZSA-N
XLogP3.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol?
The IUPAC name of (2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol (CID 97294242) is (2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol.
What is the SMILES notation for (2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol?
The canonical SMILES for (2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol is Cc1ccc(Cl)cc1[C@@](C)(O)C(C)C.
What is the InChIKey of (2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol?
The InChIKey is ZMRULXVPVWFARX-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17ClO/c1-8(2)12(4,14)11-7-10(13)6-5-9(11)3/h5-8,14H,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol?
(2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol has a molecular weight of 212.72 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 97294242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).