(3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol

C13H26N2S — CID 134389891

IUPAC(3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol
SMILESCC1CCC([C@@]2(C)CNCCC[C@H]2S)CN1
InChIInChI=1S/C13H26N2S/c1-10-5-6-11(8-15-10)13(2)9-14-7-3-4-12(13)16/h10-12,14-16H,3-9H2,1-2H3/t10?,11?,12-,13-/m1/s1
InChIKeyIIDXIELKWTUORD-FIYWTHMPSA-N
MW242.43 g/mol
LogP2.06
Rot. Bonds1

About (3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol

(3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol (PubChem CID 134389891) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is (3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol.

Molecular Properties

Compound Name(3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol
PubChem CID134389891
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name(3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol
SMILESCC1CCC([C@@]2(C)CNCCC[C@H]2S)CN1
InChIInChI=1S/C13H26N2S/c1-10-5-6-11(8-15-10)13(2)9-14-7-3-4-12(13)16/h10-12,14-16H,3-9H2,1-2H3/t10?,11?,12-,13-/m1/s1
InChIKeyIIDXIELKWTUORD-FIYWTHMPSA-N
XLogP2.06
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-Ethyl-5-methylpiperidin-3-yl)methanethiol
CID 88305527
(6-Ethyl-5-methylpiperidin-3-yl)methanethiol
CID 88305529
1-(2-Propan-2-ylpiperidin-4-yl)propane-1-thiol
CID 123310773
1-[5-(Aminomethyl)-1-methylazepan-2-yl]propane-2-thiol
CID 123498794
3,3-Dimethyl-1,2,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine
CID 123866779
1-(3-Azabicyclo[4.1.0]heptan-6-yl)-2-methylpropane-1-thiol
CID 126690011
8-Methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-b]azepine-8-thiol
CID 134404993
(4-Cyclohexylpiperidin-4-yl)methanethiol;ethane
CID 142165726
8-Methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[4,3-c]azepine-8-thiol
CID 142291607
6-Methyl-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[2,3-c]azepine-6-thiol
CID 142291621
8-Methyl-1,2,3,4,4a,5,6,7,9,9a-decahydropyrido[3,2-c]azepine-8-thiol
CID 145665465
4-Methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-4-thiol
CID 145665487

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol?
The IUPAC name of (3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol (CID 134389891) is (3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol.
What is the SMILES notation for (3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol?
The canonical SMILES for (3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol is CC1CCC([C@@]2(C)CNCCC[C@H]2S)CN1.
What is the InChIKey of (3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol?
The InChIKey is IIDXIELKWTUORD-FIYWTHMPSA-N. The full InChI is InChI=1S/C13H26N2S/c1-10-5-6-11(8-15-10)13(2)9-14-7-3-4-12(13)16/h10-12,14-16H,3-9H2,1-2H3/t10?,11?,12-,13-/m1/s1.
What are the key properties of (3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol?
(3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol has a molecular weight of 242.43 g/mol, XLogP of 2.06, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-3-(6-methylpiperidin-3-yl)azepane-4-thiol is sourced from PubChem (CID 134389891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).