2-(1,5,3-dithiazepan-3-yl)ethanol

C6H13NOS2 — CID 102340702

IUPAC2-(1,5,3-dithiazepan-3-yl)ethanol
SMILESOCCN1CSCCSC1
InChIInChI=1S/C6H13NOS2/c8-2-1-7-5-9-3-4-10-6-7/h8H,1-6H2
InChIKeyRPJLFCQBTYQUJB-UHFFFAOYSA-N
MW179.31 g/mol
LogP0.68
Rot. Bonds2

About 2-(1,5,3-dithiazepan-3-yl)ethanol

2-(1,5,3-dithiazepan-3-yl)ethanol (PubChem CID 102340702) has the molecular formula C6H13NOS2 and a molecular weight of 179.31 g/mol. Its IUPAC name is 2-(1,5,3-dithiazepan-3-yl)ethanol.

Molecular Properties

Compound Name2-(1,5,3-dithiazepan-3-yl)ethanol
PubChem CID102340702
Molecular FormulaC6H13NOS2
Molecular Weight179.31 g/mol
Exact Mass179.04
IUPAC Name2-(1,5,3-dithiazepan-3-yl)ethanol
SMILESOCCN1CSCCSC1
InChIInChI=1S/C6H13NOS2/c8-2-1-7-5-9-3-4-10-6-7/h8H,1-6H2
InChIKeyRPJLFCQBTYQUJB-UHFFFAOYSA-N
XLogP0.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5,3-dithiazepan-3-yl)ethanol?
The IUPAC name of 2-(1,5,3-dithiazepan-3-yl)ethanol (CID 102340702) is 2-(1,5,3-dithiazepan-3-yl)ethanol.
What is the SMILES notation for 2-(1,5,3-dithiazepan-3-yl)ethanol?
The canonical SMILES for 2-(1,5,3-dithiazepan-3-yl)ethanol is OCCN1CSCCSC1.
What is the InChIKey of 2-(1,5,3-dithiazepan-3-yl)ethanol?
The InChIKey is RPJLFCQBTYQUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS2/c8-2-1-7-5-9-3-4-10-6-7/h8H,1-6H2.
What are the key properties of 2-(1,5,3-dithiazepan-3-yl)ethanol?
2-(1,5,3-dithiazepan-3-yl)ethanol has a molecular weight of 179.31 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5,3-dithiazepan-3-yl)ethanol is sourced from PubChem (CID 102340702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).