4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol

C15H22OS — CID 79955181

IUPAC4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol
SMILESCc1ccc(CC2(O)CSCCC2(C)C)cc1
InChIInChI=1S/C15H22OS/c1-12-4-6-13(7-5-12)10-15(16)11-17-9-8-14(15,2)3/h4-7,16H,8-11H2,1-3H3
InChIKeyGIGJSFFSKKZFRY-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.43
Rot. Bonds2

About 4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol

4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol (PubChem CID 79955181) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol
PubChem CID79955181
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol
SMILESCc1ccc(CC2(O)CSCCC2(C)C)cc1
InChIInChI=1S/C15H22OS/c1-12-4-6-13(7-5-12)10-15(16)11-17-9-8-14(15,2)3/h4-7,16H,8-11H2,1-3H3
InChIKeyGIGJSFFSKKZFRY-UHFFFAOYSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol?
The IUPAC name of 4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol (CID 79955181) is 4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol.
What is the SMILES notation for 4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol?
The canonical SMILES for 4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol is Cc1ccc(CC2(O)CSCCC2(C)C)cc1.
What is the InChIKey of 4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol?
The InChIKey is GIGJSFFSKKZFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-12-4-6-13(7-5-12)10-15(16)11-17-9-8-14(15,2)3/h4-7,16H,8-11H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol?
4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol has a molecular weight of 250.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol is sourced from PubChem (CID 79955181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).