2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol

C14H22OS — CID 114447547

IUPAC2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol
SMILESCc1ccccc1CSCC(C)(O)C(C)C
InChIInChI=1S/C14H22OS/c1-11(2)14(4,15)10-16-9-13-8-6-5-7-12(13)3/h5-8,11,15H,9-10H2,1-4H3
InChIKeyNSZBNZXWCPOXKA-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.64
Rot. Bonds5

About 2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol

2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol (PubChem CID 114447547) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol
PubChem CID114447547
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol
SMILESCc1ccccc1CSCC(C)(O)C(C)C
InChIInChI=1S/C14H22OS/c1-11(2)14(4,15)10-16-9-13-8-6-5-7-12(13)3/h5-8,11,15H,9-10H2,1-4H3
InChIKeyNSZBNZXWCPOXKA-UHFFFAOYSA-N
XLogP3.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzylsulfanyl-2,3-dimethylbutan-2-ol
CID 114447558
2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 79630032
1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol
CID 63902283
methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 79630033
2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 62770204
2-amino-3-[(2-methylphenyl)methylsulfanyl]-2-phenylpropan-1-ol
CID 64806319
2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid
CID 63919667
6-[(2-methylphenyl)methylsulfanyl]hexan-2-amine
CID 64634604
1-methoxy-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol
CID 63928381
2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 55113216
2-amino-3-[(2-methylphenyl)methylsulfanyl]-2-phenylpropanamide
CID 62770547
2-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 115659346

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol?
The IUPAC name of 2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol (CID 114447547) is 2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol.
What is the SMILES notation for 2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol?
The canonical SMILES for 2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol is Cc1ccccc1CSCC(C)(O)C(C)C.
What is the InChIKey of 2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol?
The InChIKey is NSZBNZXWCPOXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-11(2)14(4,15)10-16-9-13-8-6-5-7-12(13)3/h5-8,11,15H,9-10H2,1-4H3.
What are the key properties of 2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol?
2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol has a molecular weight of 238.40 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol is sourced from PubChem (CID 114447547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).