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

C14H18OS2 — CID 134231641

IUPAC1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol
SMILESCC1Cc2ccccc2C1(O)C1SCCCS1
InChIInChI=1S/C14H18OS2/c1-10-9-11-5-2-3-6-12(11)14(10,15)13-16-7-4-8-17-13/h2-3,5-6,10,13,15H,4,7-9H2,1H3
InChIKeyFIRYVVKNSZEVMS-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.26
Rot. Bonds1

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

1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol (PubChem CID 134231641) has the molecular formula C14H18OS2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol
PubChem CID134231641
Molecular FormulaC14H18OS2
Molecular Weight266.43 g/mol
Exact Mass266.08
IUPAC Name1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol
SMILESCC1Cc2ccccc2C1(O)C1SCCCS1
InChIInChI=1S/C14H18OS2/c1-10-9-11-5-2-3-6-12(11)14(10,15)13-16-7-4-8-17-13/h2-3,5-6,10,13,15H,4,7-9H2,1H3
InChIKeyFIRYVVKNSZEVMS-UHFFFAOYSA-N
XLogP3.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol?
The IUPAC name of 1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol (CID 134231641) is 1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol?
The canonical SMILES for 1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol is CC1Cc2ccccc2C1(O)C1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol?
The InChIKey is FIRYVVKNSZEVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS2/c1-10-9-11-5-2-3-6-12(11)14(10,15)13-16-7-4-8-17-13/h2-3,5-6,10,13,15H,4,7-9H2,1H3.
What are the key properties of 1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol?
1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol has a molecular weight of 266.43 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol is sourced from PubChem (CID 134231641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).