1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol

C13H24OS2 — CID 134986107

IUPAC1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol
SMILESCC(C)=CCCC(C)(O)CC1SCCCS1
InChIInChI=1S/C13H24OS2/c1-11(2)6-4-7-13(3,14)10-12-15-8-5-9-16-12/h6,12,14H,4-5,7-10H2,1-3H3
InChIKeySQDZZFHOZZMDKW-UHFFFAOYSA-N
MW260.47 g/mol
LogP4.07
Rot. Bonds5

About 1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol

1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol (PubChem CID 134986107) has the molecular formula C13H24OS2 and a molecular weight of 260.47 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol
PubChem CID134986107
Molecular FormulaC13H24OS2
Molecular Weight260.47 g/mol
Exact Mass260.13
IUPAC Name1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol
SMILESCC(C)=CCCC(C)(O)CC1SCCCS1
InChIInChI=1S/C13H24OS2/c1-11(2)6-4-7-13(3,14)10-12-15-8-5-9-16-12/h6,12,14H,4-5,7-10H2,1-3H3
InChIKeySQDZZFHOZZMDKW-UHFFFAOYSA-N
XLogP4.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 54.07
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 1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol?
The IUPAC name of 1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol (CID 134986107) is 1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol?
The canonical SMILES for 1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol is CC(C)=CCCC(C)(O)CC1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol?
The InChIKey is SQDZZFHOZZMDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS2/c1-11(2)6-4-7-13(3,14)10-12-15-8-5-9-16-12/h6,12,14H,4-5,7-10H2,1-3H3.
What are the key properties of 1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol?
1-(1,3-dithian-2-yl)-2,6-dimethylhept-5-en-2-ol has a molecular weight of 260.47 g/mol, XLogP of 4.07, 5 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)-2,6-dimethylhept-5-en-2-ol is sourced from PubChem (CID 134986107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).