methane;1,4-thiazepan-6-ol;thiepan-3-ol

C12H27NO2S2 — CID 161052646

IUPACmethane;1,4-thiazepan-6-ol;thiepan-3-ol
SMILESC.OC1CCCCSC1.OC1CNCCSC1
InChIInChI=1S/C6H12OS.C5H11NOS.CH4/c7-6-3-1-2-4-8-5-6;7-5-3-6-1-2-8-4-5;/h6-7H,1-5H2;5-7H,1-4H2;1H4
InChIKeyUCINLEDLXXYSDU-UHFFFAOYSA-N
MW281.49 g/mol
LogP1.58
Rot. Bonds

About methane;1,4-thiazepan-6-ol;thiepan-3-ol

methane;1,4-thiazepan-6-ol;thiepan-3-ol (PubChem CID 161052646) has the molecular formula C12H27NO2S2 and a molecular weight of 281.49 g/mol. Its IUPAC name is methane;1,4-thiazepan-6-ol;thiepan-3-ol.

Molecular Properties

Compound Namemethane;1,4-thiazepan-6-ol;thiepan-3-ol
PubChem CID161052646
Molecular FormulaC12H27NO2S2
Molecular Weight281.49 g/mol
Exact Mass281.15
IUPAC Namemethane;1,4-thiazepan-6-ol;thiepan-3-ol
SMILESC.OC1CCCCSC1.OC1CNCCSC1
InChIInChI=1S/C6H12OS.C5H11NOS.CH4/c7-6-3-1-2-4-8-5-6;7-5-3-6-1-2-8-4-5;/h6-7H,1-5H2;5-7H,1-4H2;1H4
InChIKeyUCINLEDLXXYSDU-UHFFFAOYSA-N
XLogP1.58
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methane;1,4-thiazepan-6-ol;thiepan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-thia-10-azabicyclo[6.2.0]decane
CID 118210468
piperidin-3-ol;dihydrochloride
CID 67374500
1,5-diazocan-3-ol
CID 71359715
thiocan-5-ol
CID 546890
ethane;piperidin-3-ol;pyrrolidine
CID 143998212
1,4-thiazocane
CID 22566314
pyrrolidin-3-ol;yttrium
CID 171793712
pyrrolidin-3-ol;uranium
CID 143428396
piperidin-3-ol;propane-2,2-diol
CID 142962358
oxalic acid;piperidin-3-ol
CID 162306197
3-cyclobutylthiomorpholine
CID 105430849
pyrrolidine;(3S)-pyrrolidin-3-ol
CID 67190741

Frequently Asked Questions

What is the IUPAC name of methane;1,4-thiazepan-6-ol;thiepan-3-ol?
The IUPAC name of methane;1,4-thiazepan-6-ol;thiepan-3-ol (CID 161052646) is methane;1,4-thiazepan-6-ol;thiepan-3-ol.
What is the SMILES notation for methane;1,4-thiazepan-6-ol;thiepan-3-ol?
The canonical SMILES for methane;1,4-thiazepan-6-ol;thiepan-3-ol is C.OC1CCCCSC1.OC1CNCCSC1.
What is the InChIKey of methane;1,4-thiazepan-6-ol;thiepan-3-ol?
The InChIKey is UCINLEDLXXYSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS.C5H11NOS.CH4/c7-6-3-1-2-4-8-5-6;7-5-3-6-1-2-8-4-5;/h6-7H,1-5H2;5-7H,1-4H2;1H4.
What are the key properties of methane;1,4-thiazepan-6-ol;thiepan-3-ol?
methane;1,4-thiazepan-6-ol;thiepan-3-ol has a molecular weight of 281.49 g/mol, XLogP of 1.58, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1,4-thiazepan-6-ol;thiepan-3-ol is sourced from PubChem (CID 161052646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).