[(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol

C9H19NOS2 — CID 134241806

IUPAC[(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol
SMILESCOCCN1CCC[C@H](SCS)C1
InChIInChI=1S/C9H19NOS2/c1-11-6-5-10-4-2-3-9(7-10)13-8-12/h9,12H,2-8H2,1H3/t9-/m0/s1
InChIKeyFRTTYHFDMSTHQV-VIFPVBQESA-N
MW221.39 g/mol
LogP1.72
Rot. Bonds5

About [(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol

[(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol (PubChem CID 134241806) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is [(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol.

Molecular Properties

Compound Name[(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol
PubChem CID134241806
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC Name[(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol
SMILESCOCCN1CCC[C@H](SCS)C1
InChIInChI=1S/C9H19NOS2/c1-11-6-5-10-4-2-3-9(7-10)13-8-12/h9,12H,2-8H2,1H3/t9-/m0/s1
InChIKeyFRTTYHFDMSTHQV-VIFPVBQESA-N
XLogP1.72
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(2-methoxyethyl)piperidine
CID 63386779
(3S)-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 27440266
(2S)-4-(2-methoxyethyl)-1,2-dimethyl-1,4-diazepane
CID 162375653
1-[1-(2-methoxyethyl)piperidin-3-yl]ethanone
CID 63845115
N-cyclopentyl-1-(2-methoxyethyl)piperidin-3-amine;hydrochloride
CID 115616375
1-[1-(2-methoxyethyl)piperidin-3-yl]ethanol
CID 174389909
3-(2-chloroethyl)-1-(2-methoxyethyl)piperidine
CID 63388660
N-[[1-(2-methoxyethyl)piperidin-3-yl]methyl]propan-1-amine
CID 62581675
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
S-[1-(2-methoxyethyl)azetidin-3-yl]thiohydroxylamine
CID 137403081
1-(2-methoxyethyl)azocane
CID 47014834
1-[2-(2-methoxyethoxy)ethyl]-3-methylpiperidine
CID 77147850

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol?
The IUPAC name of [(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol (CID 134241806) is [(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol.
What is the SMILES notation for [(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol?
The canonical SMILES for [(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol is COCCN1CCC[C@H](SCS)C1.
What is the InChIKey of [(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol?
The InChIKey is FRTTYHFDMSTHQV-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NOS2/c1-11-6-5-10-4-2-3-9(7-10)13-8-12/h9,12H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of [(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol?
[(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol has a molecular weight of 221.39 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-methoxyethyl)piperidin-3-yl]sulfanylmethanethiol is sourced from PubChem (CID 134241806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).