[4-[2-(diethylamino)ethylamino]thian-4-yl]methanol

C12H26N2OS — CID 61337390

IUPAC[4-[2-(diethylamino)ethylamino]thian-4-yl]methanol
SMILESCCN(CC)CCNC1(CO)CCSCC1
InChIInChI=1S/C12H26N2OS/c1-3-14(4-2)8-7-13-12(11-15)5-9-16-10-6-12/h13,15H,3-11H2,1-2H3
InChIKeyQYBBERNKXJWZAU-UHFFFAOYSA-N
MW246.42 g/mol
LogP1.18
Rot. Bonds7

About [4-[2-(diethylamino)ethylamino]thian-4-yl]methanol

[4-[2-(diethylamino)ethylamino]thian-4-yl]methanol (PubChem CID 61337390) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is [4-[2-(diethylamino)ethylamino]thian-4-yl]methanol.

Molecular Properties

Compound Name[4-[2-(diethylamino)ethylamino]thian-4-yl]methanol
PubChem CID61337390
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name[4-[2-(diethylamino)ethylamino]thian-4-yl]methanol
SMILESCCN(CC)CCNC1(CO)CCSCC1
InChIInChI=1S/C12H26N2OS/c1-3-14(4-2)8-7-13-12(11-15)5-9-16-10-6-12/h13,15H,3-11H2,1-2H3
InChIKeyQYBBERNKXJWZAU-UHFFFAOYSA-N
XLogP1.18
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(diethylamino)ethylamino]thian-4-yl]methanol?
The IUPAC name of [4-[2-(diethylamino)ethylamino]thian-4-yl]methanol (CID 61337390) is [4-[2-(diethylamino)ethylamino]thian-4-yl]methanol.
What is the SMILES notation for [4-[2-(diethylamino)ethylamino]thian-4-yl]methanol?
The canonical SMILES for [4-[2-(diethylamino)ethylamino]thian-4-yl]methanol is CCN(CC)CCNC1(CO)CCSCC1.
What is the InChIKey of [4-[2-(diethylamino)ethylamino]thian-4-yl]methanol?
The InChIKey is QYBBERNKXJWZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-3-14(4-2)8-7-13-12(11-15)5-9-16-10-6-12/h13,15H,3-11H2,1-2H3.
What are the key properties of [4-[2-(diethylamino)ethylamino]thian-4-yl]methanol?
[4-[2-(diethylamino)ethylamino]thian-4-yl]methanol has a molecular weight of 246.42 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(diethylamino)ethylamino]thian-4-yl]methanol is sourced from PubChem (CID 61337390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).