1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol

C14H20OS2 — CID 11054688

IUPAC1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol
SMILESCC1(C(O)CCc2ccccc2)SCCCS1
InChIInChI=1S/C14H20OS2/c1-14(16-10-5-11-17-14)13(15)9-8-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3
InChIKeyCIVXKPKXAYUCOW-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.57
Rot. Bonds4

About 1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol

1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol (PubChem CID 11054688) has the molecular formula C14H20OS2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol
PubChem CID11054688
Molecular FormulaC14H20OS2
Molecular Weight268.45 g/mol
Exact Mass268.10
IUPAC Name1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol
SMILESCC1(C(O)CCc2ccccc2)SCCCS1
InChIInChI=1S/C14H20OS2/c1-14(16-10-5-11-17-14)13(15)9-8-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3
InChIKeyCIVXKPKXAYUCOW-UHFFFAOYSA-N
XLogP3.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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CID 358342
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4-Methyl-2,6-diphenylthian-4-ol
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(1S,2S)-2-(benzylsulfanyl)cyclohexan-1-ol
CID 11831041
6-(1-Fluoro-2,2-diphenylethenyl)sulfanylhexan-1-ol
CID 176422311
5-Phenyl-4-(trifluoromethylsulfanyl)pentan-1-ol
CID 177856264
(2-Methyl-[1,3]dithian-2-yl)phenylmethanol
CID 583621
(3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane
CID 10084297
(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propan-1-ol
CID 10378267
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
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(2R)-4-benzylsulfanylbutan-2-ol
CID 13204362

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol?
The IUPAC name of 1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol (CID 11054688) is 1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol.
What is the SMILES notation for 1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol?
The canonical SMILES for 1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol is CC1(C(O)CCc2ccccc2)SCCCS1.
What is the InChIKey of 1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol?
The InChIKey is CIVXKPKXAYUCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS2/c1-14(16-10-5-11-17-14)13(15)9-8-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3.
What are the key properties of 1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol?
1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol has a molecular weight of 268.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-dithian-2-yl)-3-phenylpropan-1-ol is sourced from PubChem (CID 11054688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).