1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol

C11H22O2S2 — CID 103035534

IUPAC1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol
SMILESCOC(C)(C)CCC(O)C1CSCCS1
InChIInChI=1S/C11H22O2S2/c1-11(2,13-3)5-4-9(12)10-8-14-6-7-15-10/h9-10,12H,4-8H2,1-3H3
InChIKeyIGLSSOKPWBRHGG-UHFFFAOYSA-N
MW250.43 g/mol
LogP2.40
Rot. Bonds5

About 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol

1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol (PubChem CID 103035534) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol
PubChem CID103035534
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC Name1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol
SMILESCOC(C)(C)CCC(O)C1CSCCS1
InChIInChI=1S/C11H22O2S2/c1-11(2,13-3)5-4-9(12)10-8-14-6-7-15-10/h9-10,12H,4-8H2,1-3H3
InChIKeyIGLSSOKPWBRHGG-UHFFFAOYSA-N
XLogP2.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol?
The IUPAC name of 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol (CID 103035534) is 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol?
The canonical SMILES for 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol is COC(C)(C)CCC(O)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol?
The InChIKey is IGLSSOKPWBRHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S2/c1-11(2,13-3)5-4-9(12)10-8-14-6-7-15-10/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol?
1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol has a molecular weight of 250.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-ol is sourced from PubChem (CID 103035534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).