(2-acetamidocyclohexyl) hydrogen sulfite

C8H15NO4S — CID 90958975

IUPAC(2-acetamidocyclohexyl) hydrogen sulfite
SMILESCC(=O)NC1CCCCC1OS(=O)O
InChIInChI=1S/C8H15NO4S/c1-6(10)9-7-4-2-3-5-8(7)13-14(11)12/h7-8H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyHWDNYWHLPGNCMT-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.59
Rot. Bonds3

About (2-acetamidocyclohexyl) hydrogen sulfite

(2-acetamidocyclohexyl) hydrogen sulfite (PubChem CID 90958975) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is (2-acetamidocyclohexyl) hydrogen sulfite.

Molecular Properties

Compound Name(2-acetamidocyclohexyl) hydrogen sulfite
PubChem CID90958975
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name(2-acetamidocyclohexyl) hydrogen sulfite
SMILESCC(=O)NC1CCCCC1OS(=O)O
InChIInChI=1S/C8H15NO4S/c1-6(10)9-7-4-2-3-5-8(7)13-14(11)12/h7-8H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyHWDNYWHLPGNCMT-UHFFFAOYSA-N
XLogP0.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]acetamide
CID 97061065
N-[(1R,2R)-2-hydroxycyclohexyl]acetamide;hydrochloride
CID 172759321
N-[(2R)-2-chlorocyclohexyl]acetamide
CID 18526491
N-[(1S,2S)-2-hydroxycycloheptyl]acetamide
CID 101001127
N-(5-acetamido-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetamide
CID 21439703
N-[(1S,2S)-2-[(1S,2S)-2-acetamidocyclohexyl]selanylcyclohexyl]acetamide
CID 10981236
N-[(1R,2S)-2-hydroxycyclopentyl]acetamide
CID 14988808
N-[(1S,2R)-2-ethylcyclohexyl]acetamide
CID 162400753
cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate
CID 9442541
N-[(1S,2S)-2-iodocyclopentyl]acetamide
CID 138652376
N-[(1S,2S)-2-ethylcycloheptyl]acetamide
CID 668218
N-[(1R,2R)-2-methylsulfanylcyclooctyl]acetamide
CID 131884719

Frequently Asked Questions

What is the IUPAC name of (2-acetamidocyclohexyl) hydrogen sulfite?
The IUPAC name of (2-acetamidocyclohexyl) hydrogen sulfite (CID 90958975) is (2-acetamidocyclohexyl) hydrogen sulfite.
What is the SMILES notation for (2-acetamidocyclohexyl) hydrogen sulfite?
The canonical SMILES for (2-acetamidocyclohexyl) hydrogen sulfite is CC(=O)NC1CCCCC1OS(=O)O.
What is the InChIKey of (2-acetamidocyclohexyl) hydrogen sulfite?
The InChIKey is HWDNYWHLPGNCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6(10)9-7-4-2-3-5-8(7)13-14(11)12/h7-8H,2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of (2-acetamidocyclohexyl) hydrogen sulfite?
(2-acetamidocyclohexyl) hydrogen sulfite has a molecular weight of 221.28 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidocyclohexyl) hydrogen sulfite is sourced from PubChem (CID 90958975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).