2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane

C16H22OS2 — CID 15642549

IUPAC2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane
SMILESCOC1c2ccccc2C(C2SCCCS2)C1(C)C
InChIInChI=1S/C16H22OS2/c1-16(2)13(15-18-9-6-10-19-15)11-7-4-5-8-12(11)14(16)17-3/h4-5,7-8,13-15H,6,9-10H2,1-3H3
InChIKeyKFAVCOQUCXDNDD-UHFFFAOYSA-N
MW294.48 g/mol
LogP4.69
Rot. Bonds2

About 2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane

2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane (PubChem CID 15642549) has the molecular formula C16H22OS2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane.

Molecular Properties

Compound Name2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane
PubChem CID15642549
Molecular FormulaC16H22OS2
Molecular Weight294.48 g/mol
Exact Mass294.11
IUPAC Name2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane
SMILESCOC1c2ccccc2C(C2SCCCS2)C1(C)C
InChIInChI=1S/C16H22OS2/c1-16(2)13(15-18-9-6-10-19-15)11-7-4-5-8-12(11)14(16)17-3/h4-5,7-8,13-15H,6,9-10H2,1-3H3
InChIKeyKFAVCOQUCXDNDD-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane?
The IUPAC name of 2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane (CID 15642549) is 2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane.
What is the SMILES notation for 2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane?
The canonical SMILES for 2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane is COC1c2ccccc2C(C2SCCCS2)C1(C)C.
What is the InChIKey of 2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane?
The InChIKey is KFAVCOQUCXDNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS2/c1-16(2)13(15-18-9-6-10-19-15)11-7-4-5-8-12(11)14(16)17-3/h4-5,7-8,13-15H,6,9-10H2,1-3H3.
What are the key properties of 2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane?
2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane has a molecular weight of 294.48 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)-1,3-dithiane is sourced from PubChem (CID 15642549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).