5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol

C17H26OS — CID 79947185

IUPAC5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol
SMILESCC(C)c1ccc(CC2(O)CSCC(C)(C)C2)cc1
InChIInChI=1S/C17H26OS/c1-13(2)15-7-5-14(6-8-15)9-17(18)10-16(3,4)11-19-12-17/h5-8,13,18H,9-12H2,1-4H3
InChIKeyWKYFTQBRWUFSAX-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.25
Rot. Bonds3

About 5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol

5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol (PubChem CID 79947185) has the molecular formula C17H26OS and a molecular weight of 278.46 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol.

Molecular Properties

Compound Name5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol
PubChem CID79947185
Molecular FormulaC17H26OS
Molecular Weight278.46 g/mol
Exact Mass278.17
IUPAC Name5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol
SMILESCC(C)c1ccc(CC2(O)CSCC(C)(C)C2)cc1
InChIInChI=1S/C17H26OS/c1-13(2)15-7-5-14(6-8-15)9-17(18)10-16(3,4)11-19-12-17/h5-8,13,18H,9-12H2,1-4H3
InChIKeyWKYFTQBRWUFSAX-UHFFFAOYSA-N
XLogP4.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol
CID 79947093
3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol
CID 83173181
3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol
CID 79947377
3,3-dimethyl-1-[(4-propan-2-ylphenyl)methyl]cyclopentan-1-amine
CID 80705541
1-[(4-chlorophenyl)methyl]-3,3-dimethylcyclopentan-1-ol
CID 80699934
2,2,5,5-tetramethyl-3-[(4-propan-2-ylphenyl)methyl]oxolan-3-ol
CID 79928238
1-methyl-3-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol
CID 65146674
3,4-dimethyl-1-[(4-propan-2-ylphenyl)methyl]cyclohexan-1-ol
CID 65154218
4-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]cyclohexan-1-ol
CID 65147785
1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexan-1-ol
CID 65147469
1-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-ol
CID 65153807
1-[(4-iodophenyl)methyl]-3,3-dimethylcyclopentan-1-ol
CID 80699119

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol?
The IUPAC name of 5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol (CID 79947185) is 5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol.
What is the SMILES notation for 5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol?
The canonical SMILES for 5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol is CC(C)c1ccc(CC2(O)CSCC(C)(C)C2)cc1.
What is the InChIKey of 5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol?
The InChIKey is WKYFTQBRWUFSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS/c1-13(2)15-7-5-14(6-8-15)9-17(18)10-16(3,4)11-19-12-17/h5-8,13,18H,9-12H2,1-4H3.
What are the key properties of 5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol?
5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol has a molecular weight of 278.46 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol is sourced from PubChem (CID 79947185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).