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

C16H24OS — CID 79952167

IUPAC2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol
SMILESCC(C)c1ccc(CC2(O)CCCSC2C)cc1
InChIInChI=1S/C16H24OS/c1-12(2)15-7-5-14(6-8-15)11-16(17)9-4-10-18-13(16)3/h5-8,12-13,17H,4,9-11H2,1-3H3
InChIKeyRTWDZZADUIBELC-UHFFFAOYSA-N
MW264.43 g/mol
LogP4.00
Rot. Bonds3

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

2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol (PubChem CID 79952167) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is 2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol.

Molecular Properties

Compound Name2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol
PubChem CID79952167
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC Name2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol
SMILESCC(C)c1ccc(CC2(O)CCCSC2C)cc1
InChIInChI=1S/C16H24OS/c1-12(2)15-7-5-14(6-8-15)11-16(17)9-4-10-18-13(16)3/h5-8,12-13,17H,4,9-11H2,1-3H3
InChIKeyRTWDZZADUIBELC-UHFFFAOYSA-N
XLogP4.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-1-[(4-propan-2-ylphenyl)methyl]cyclohexan-1-ol
CID 106873705
3-(furan-2-ylmethyl)-2-methylthian-3-ol
CID 83173054
[1-[(4-propan-2-ylphenyl)methyl]cyclopentyl]methanol
CID 66026116
3-[2-(4-methoxyphenyl)ethyl]-2-methylthian-3-ol
CID 79951268
[1-[(4-propan-2-ylphenyl)methyl]cyclohexyl]methanol
CID 66024781
3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol
CID 79951470
4-[(4-propan-2-ylphenyl)methyl]-1-azabicyclo[3.2.1]octan-4-ol
CID 105365757
3,4-dimethyl-1-[(4-propan-2-ylphenyl)methyl]cyclohexan-1-ol
CID 65154218
3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol
CID 79951679
2-(4-propan-2-ylphenyl)-1-(thian-2-yl)ethanol
CID 80621626
4-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]cyclohexan-1-ol
CID 65147785
1-[(1-ethylcyclopropyl)methyl]-4-propan-2-ylbenzene
CID 153389368

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol?
The IUPAC name of 2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol (CID 79952167) is 2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol.
What is the SMILES notation for 2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol?
The canonical SMILES for 2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol is CC(C)c1ccc(CC2(O)CCCSC2C)cc1.
What is the InChIKey of 2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol?
The InChIKey is RTWDZZADUIBELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS/c1-12(2)15-7-5-14(6-8-15)11-16(17)9-4-10-18-13(16)3/h5-8,12-13,17H,4,9-11H2,1-3H3.
What are the key properties of 2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol?
2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol has a molecular weight of 264.43 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol is sourced from PubChem (CID 79952167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).