[(2S,6R)-6-methylazepan-2-yl]methanethiol

C8H17NS — CID 163423201

IUPAC[(2S,6R)-6-methylazepan-2-yl]methanethiol
SMILESC[C@@H]1CCC[C@@H](CS)NC1
InChIInChI=1S/C8H17NS/c1-7-3-2-4-8(6-10)9-5-7/h7-10H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyAKGKZISHMRAJRJ-SFYZADRCSA-N
MW159.30 g/mol
LogP1.69
Rot. Bonds1

About [(2S,6R)-6-methylazepan-2-yl]methanethiol

[(2S,6R)-6-methylazepan-2-yl]methanethiol (PubChem CID 163423201) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is [(2S,6R)-6-methylazepan-2-yl]methanethiol.

Molecular Properties

Compound Name[(2S,6R)-6-methylazepan-2-yl]methanethiol
PubChem CID163423201
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name[(2S,6R)-6-methylazepan-2-yl]methanethiol
SMILESC[C@@H]1CCC[C@@H](CS)NC1
InChIInChI=1S/C8H17NS/c1-7-3-2-4-8(6-10)9-5-7/h7-10H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyAKGKZISHMRAJRJ-SFYZADRCSA-N
XLogP1.69
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol
CID 57319198
(3R)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol
CID 54068911
2-(Propan-2-yl)azepane
CID 3402981
2-(2-Methylpropyl)azepane
CID 3990169
2,6-Dimethylazepane
CID 54595234
2-(Azepan-2-yl)ethanethiol
CID 57143280
(5R,7S)-7-tert-butyl-2,3-dimethyl-5-propan-2-yl-1,4-thiazepane
CID 59907663
(2R,6R)-2,6-dimethylazepane;hydrochloride
CID 66594497
(2R,6R)-2,6-dimethylazepane
CID 66594498
2,6-Dimethylazepane Hydrochloride
CID 66594499
trans-2,6-dimethylhexahydro-1H-azepine hydrochloride
CID 66594500
(2R,6S)-2,6-dimethylazepane;hydrochloride
CID 66594946

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-methylazepan-2-yl]methanethiol?
The IUPAC name of [(2S,6R)-6-methylazepan-2-yl]methanethiol (CID 163423201) is [(2S,6R)-6-methylazepan-2-yl]methanethiol.
What is the SMILES notation for [(2S,6R)-6-methylazepan-2-yl]methanethiol?
The canonical SMILES for [(2S,6R)-6-methylazepan-2-yl]methanethiol is C[C@@H]1CCC[C@@H](CS)NC1.
What is the InChIKey of [(2S,6R)-6-methylazepan-2-yl]methanethiol?
The InChIKey is AKGKZISHMRAJRJ-SFYZADRCSA-N. The full InChI is InChI=1S/C8H17NS/c1-7-3-2-4-8(6-10)9-5-7/h7-10H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of [(2S,6R)-6-methylazepan-2-yl]methanethiol?
[(2S,6R)-6-methylazepan-2-yl]methanethiol has a molecular weight of 159.30 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-methylazepan-2-yl]methanethiol is sourced from PubChem (CID 163423201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).