S-chloro 4-methylpiperidine-1-carbothioate

C7H12ClNOS — CID 142875876

IUPACS-chloro 4-methylpiperidine-1-carbothioate
SMILESCC1CCN(C(=O)SCl)CC1
InChIInChI=1S/C7H12ClNOS/c1-6-2-4-9(5-3-6)7(10)11-8/h6H,2-5H2,1H3
InChIKeyNBPIMWLNZBXUSG-UHFFFAOYSA-N
MW193.70 g/mol
LogP2.73
Rot. Bonds

About S-chloro 4-methylpiperidine-1-carbothioate

S-chloro 4-methylpiperidine-1-carbothioate (PubChem CID 142875876) has the molecular formula C7H12ClNOS and a molecular weight of 193.70 g/mol. Its IUPAC name is S-chloro 4-methylpiperidine-1-carbothioate.

Molecular Properties

Compound NameS-chloro 4-methylpiperidine-1-carbothioate
PubChem CID142875876
Molecular FormulaC7H12ClNOS
Molecular Weight193.70 g/mol
Exact Mass193.03
IUPAC NameS-chloro 4-methylpiperidine-1-carbothioate
SMILESCC1CCN(C(=O)SCl)CC1
InChIInChI=1S/C7H12ClNOS/c1-6-2-4-9(5-3-6)7(10)11-8/h6H,2-5H2,1H3
InChIKeyNBPIMWLNZBXUSG-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.70
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxypiperidin-1-yl)-(4-methylpiperidin-1-yl)methanone
CID 58959877
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone
CID 16769494
ethane;1-(4-methylpiperidin-1-yl)propan-1-one
CID 143648090
methane;2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 143298111
1-(4-methylpiperidin-1-yl)prop-2-yn-1-one
CID 126997659
sulfanyl 4-methylpiperidine-1-carboxylate
CID 89011806
2-bromo-1-(4-methylpiperidin-1-yl)ethanone
CID 52984046
(5-chloro-2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 18108514
(2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one
CID 129497057
1-(4-methylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941930
1-(4-methylpiperidin-1-yl)but-2-yn-1-one
CID 118234091
2-amino-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18715079

Frequently Asked Questions

What is the IUPAC name of S-chloro 4-methylpiperidine-1-carbothioate?
The IUPAC name of S-chloro 4-methylpiperidine-1-carbothioate (CID 142875876) is S-chloro 4-methylpiperidine-1-carbothioate.
What is the SMILES notation for S-chloro 4-methylpiperidine-1-carbothioate?
The canonical SMILES for S-chloro 4-methylpiperidine-1-carbothioate is CC1CCN(C(=O)SCl)CC1.
What is the InChIKey of S-chloro 4-methylpiperidine-1-carbothioate?
The InChIKey is NBPIMWLNZBXUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNOS/c1-6-2-4-9(5-3-6)7(10)11-8/h6H,2-5H2,1H3.
What are the key properties of S-chloro 4-methylpiperidine-1-carbothioate?
S-chloro 4-methylpiperidine-1-carbothioate has a molecular weight of 193.70 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-chloro 4-methylpiperidine-1-carbothioate is sourced from PubChem (CID 142875876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).