1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol

C13H26OS2 — CID 79970852

IUPAC1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol
SMILESCCCCC(CC)CC(O)C1CSCCS1
InChIInChI=1S/C13H26OS2/c1-3-5-6-11(4-2)9-12(14)13-10-15-7-8-16-13/h11-14H,3-10H2,1-2H3
InChIKeyWVNKDZQFFCUARH-UHFFFAOYSA-N
MW262.48 g/mol
LogP3.80
Rot. Bonds7

About 1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol

1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol (PubChem CID 79970852) has the molecular formula C13H26OS2 and a molecular weight of 262.48 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol
PubChem CID79970852
Molecular FormulaC13H26OS2
Molecular Weight262.48 g/mol
Exact Mass262.14
IUPAC Name1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol
SMILESCCCCC(CC)CC(O)C1CSCCS1
InChIInChI=1S/C13H26OS2/c1-3-5-6-11(4-2)9-12(14)13-10-15-7-8-16-13/h11-14H,3-10H2,1-2H3
InChIKeyWVNKDZQFFCUARH-UHFFFAOYSA-N
XLogP3.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(thiolan-3-yl)heptan-1-ol
CID 105080644
3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-ol
CID 79963099
1-(1,4-dithian-2-yl)-5-methylhexan-1-ol
CID 83161548
3-ethyl-1-(4-propan-2-ylcyclohexyl)heptan-1-ol
CID 65425475
3-ethyl-1-(4-methylcyclohexyl)heptan-1-ol
CID 63410678
3-ethyl-1-(thiolan-2-yl)heptan-1-amine
CID 80622703
1-(1,4-dithian-2-yl)hex-4-yn-1-ol
CID 104804088
1-(4-butylcyclohexyl)-3-ethylheptan-1-ol
CID 114981328
1-(1,4-dithian-2-yl)-N-methylnonan-1-amine
CID 79965382
(2R,4S)-4-ethyloctan-2-ol
CID 7015159
3-ethyl-N-methyl-1-(1,4-oxathian-2-yl)heptan-1-amine
CID 79963234
1-(1,4-dithian-2-yl)-4-phenylbutan-1-ol
CID 79972858

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol?
The IUPAC name of 1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol (CID 79970852) is 1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol?
The canonical SMILES for 1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol is CCCCC(CC)CC(O)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol?
The InChIKey is WVNKDZQFFCUARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS2/c1-3-5-6-11(4-2)9-12(14)13-10-15-7-8-16-13/h11-14H,3-10H2,1-2H3.
What are the key properties of 1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol?
1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol has a molecular weight of 262.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-3-ethylheptan-1-ol is sourced from PubChem (CID 79970852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).