methanethiol;1,4,4-trimethylpiperidine

C9H21NS — CID 178113124

IUPACmethanethiol;1,4,4-trimethylpiperidine
SMILESCN1CCC(C)(C)CC1.CS
InChIInChI=1S/C8H17N.CH4S/c1-8(2)4-6-9(3)7-5-8;1-2/h4-7H2,1-3H3;2H,1H3
InChIKeyFESMJKQKVFOVAO-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.28
Rot. Bonds

About methanethiol;1,4,4-trimethylpiperidine

methanethiol;1,4,4-trimethylpiperidine (PubChem CID 178113124) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is methanethiol;1,4,4-trimethylpiperidine.

Molecular Properties

Compound Namemethanethiol;1,4,4-trimethylpiperidine
PubChem CID178113124
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Namemethanethiol;1,4,4-trimethylpiperidine
SMILESCN1CCC(C)(C)CC1.CS
InChIInChI=1S/C8H17N.CH4S/c1-8(2)4-6-9(3)7-5-8;1-2/h4-7H2,1-3H3;2H,1H3
InChIKeyFESMJKQKVFOVAO-UHFFFAOYSA-N
XLogP2.28
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4,4,7,7-pentamethylazecane
CID 137411559
methane;1,3,3-trimethylpyrrolidine
CID 158632756
1,6,6-trimethylazecane
CID 137411495
1,4,4,5,5,6,6-heptamethylazocane
CID 154547970
N-(1,4-dimethylpiperidin-4-yl)thiohydroxylamine
CID 142150706
1,3,3,5,7,7-hexamethyl-1,5-diazonane
CID 167025577
methoxymethane;1,3,3-trimethylpyrrolidine
CID 166534043
1-methoxy-4-methylbenzene;1,4,4-trimethylpiperidine
CID 142009813
ethane;N,N,3-trimethylbutan-1-amine;1,4,4-trimethylpiperidine
CID 178111344
1-hydroxy-4,4-dimethylpiperidine
CID 90735582
(1S,9S,10R)-1,4,7,7,10-pentamethyl-4-azabicyclo[7.1.1]undecane
CID 174260848
1,1-dimethylcyclobutane;vanadium
CID 158712416

Frequently Asked Questions

What is the IUPAC name of methanethiol;1,4,4-trimethylpiperidine?
The IUPAC name of methanethiol;1,4,4-trimethylpiperidine (CID 178113124) is methanethiol;1,4,4-trimethylpiperidine.
What is the SMILES notation for methanethiol;1,4,4-trimethylpiperidine?
The canonical SMILES for methanethiol;1,4,4-trimethylpiperidine is CN1CCC(C)(C)CC1.CS.
What is the InChIKey of methanethiol;1,4,4-trimethylpiperidine?
The InChIKey is FESMJKQKVFOVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.CH4S/c1-8(2)4-6-9(3)7-5-8;1-2/h4-7H2,1-3H3;2H,1H3.
What are the key properties of methanethiol;1,4,4-trimethylpiperidine?
methanethiol;1,4,4-trimethylpiperidine has a molecular weight of 175.34 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;1,4,4-trimethylpiperidine is sourced from PubChem (CID 178113124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).