[8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol

C14H20OS2 — CID 13047885

IUPAC[8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol
SMILESOCC12CC=CCC1(C1SCCS1)CC=CC2
InChIInChI=1S/C14H20OS2/c15-11-13-5-1-3-7-14(13,8-4-2-6-13)12-16-9-10-17-12/h1-4,12,15H,5-11H2
InChIKeyXQPJTFFDWOAXEE-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.46
Rot. Bonds2

About [8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol

[8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol (PubChem CID 13047885) has the molecular formula C14H20OS2 and a molecular weight of 268.45 g/mol. Its IUPAC name is [8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol.

Molecular Properties

Compound Name[8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol
PubChem CID13047885
Molecular FormulaC14H20OS2
Molecular Weight268.45 g/mol
Exact Mass268.10
IUPAC Name[8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol
SMILESOCC12CC=CCC1(C1SCCS1)CC=CC2
InChIInChI=1S/C14H20OS2/c15-11-13-5-1-3-7-14(13,8-4-2-6-13)12-16-9-10-17-12/h1-4,12,15H,5-11H2
InChIKeyXQPJTFFDWOAXEE-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol?
The IUPAC name of [8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol (CID 13047885) is [8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol.
What is the SMILES notation for [8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol?
The canonical SMILES for [8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol is OCC12CC=CCC1(C1SCCS1)CC=CC2.
What is the InChIKey of [8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol?
The InChIKey is XQPJTFFDWOAXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS2/c15-11-13-5-1-3-7-14(13,8-4-2-6-13)12-16-9-10-17-12/h1-4,12,15H,5-11H2.
What are the key properties of [8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol?
[8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol has a molecular weight of 268.45 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8a-(1,3-dithiolan-2-yl)-1,4,5,8-tetrahydronaphthalen-4a-yl]methanol is sourced from PubChem (CID 13047885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).