(3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol

C14H20OS2 — CID 115386239

IUPAC(3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol
SMILESCc1cc(C)cc(C(O)C2SCCSC2C)c1
InChIInChI=1S/C14H20OS2/c1-9-6-10(2)8-12(7-9)13(15)14-11(3)16-4-5-17-14/h6-8,11,13-15H,4-5H2,1-3H3
InChIKeyCBTRYDMRVNZPPF-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.57
Rot. Bonds2

About (3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol

(3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol (PubChem CID 115386239) has the molecular formula C14H20OS2 and a molecular weight of 268.45 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol
PubChem CID115386239
Molecular FormulaC14H20OS2
Molecular Weight268.45 g/mol
Exact Mass268.10
IUPAC Name(3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol
SMILESCc1cc(C)cc(C(O)C2SCCSC2C)c1
InChIInChI=1S/C14H20OS2/c1-9-6-10(2)8-12(7-9)13(15)14-11(3)16-4-5-17-14/h6-8,11,13-15H,4-5H2,1-3H3
InChIKeyCBTRYDMRVNZPPF-UHFFFAOYSA-N
XLogP3.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387225
(3,5-dimethylphenyl)-(1,4-oxathian-2-yl)methanol
CID 79963902
1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol
CID 79973042
N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 115387103
cycloheptyl-(3,5-dimethylphenyl)methanol
CID 65399155
2-(3,5-dimethylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanol
CID 115386430
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
(3,5-dimethylphenyl)-(oxolan-2-yl)methanol
CID 65331478
[(3,5-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259663
2,2-dimethyl-1-(3-methyl-1,4-dithian-2-yl)propan-1-amine
CID 115386714
2-(2,6-difluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
CID 114931629
[(3-fluoro-4-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]hydrazine
CID 107130861

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol?
The IUPAC name of (3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol (CID 115386239) is (3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol.
What is the SMILES notation for (3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol?
The canonical SMILES for (3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol is Cc1cc(C)cc(C(O)C2SCCSC2C)c1.
What is the InChIKey of (3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol?
The InChIKey is CBTRYDMRVNZPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS2/c1-9-6-10(2)8-12(7-9)13(15)14-11(3)16-4-5-17-14/h6-8,11,13-15H,4-5H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol?
(3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol has a molecular weight of 268.45 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol is sourced from PubChem (CID 115386239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).