[1-(sulfanylmethyl)cyclopropyl]methyl acetate

C7H12O2S — CID 150919960

IUPAC[1-(sulfanylmethyl)cyclopropyl]methyl acetate
SMILESCC(=O)OCC1(CS)CC1
InChIInChI=1S/C7H12O2S/c1-6(8)9-4-7(5-10)2-3-7/h10H,2-5H2,1H3
InChIKeyLDUXHKPJRSXWRB-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.26
Rot. Bonds3

About [1-(sulfanylmethyl)cyclopropyl]methyl acetate

[1-(sulfanylmethyl)cyclopropyl]methyl acetate (PubChem CID 150919960) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is [1-(sulfanylmethyl)cyclopropyl]methyl acetate.

Molecular Properties

Compound Name[1-(sulfanylmethyl)cyclopropyl]methyl acetate
PubChem CID150919960
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name[1-(sulfanylmethyl)cyclopropyl]methyl acetate
SMILESCC(=O)OCC1(CS)CC1
InChIInChI=1S/C7H12O2S/c1-6(8)9-4-7(5-10)2-3-7/h10H,2-5H2,1H3
InChIKeyLDUXHKPJRSXWRB-UHFFFAOYSA-N
XLogP1.26
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-aminocyclopropyl)methyl acetate
CID 150213578
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
(1-tert-butylcyclopropyl)methyl acetate
CID 89402636
N-(2-methylsulfanylethyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107030280
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 86719232
3-methyl-2-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide
CID 106347336
(1-prop-1-en-2-ylcyclobutyl)methyl acetate
CID 154240293
methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate
CID 87946009
(1-tert-butylcyclopentyl)methyl acetate
CID 21363579
N-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide
CID 107027283

Frequently Asked Questions

What is the IUPAC name of [1-(sulfanylmethyl)cyclopropyl]methyl acetate?
The IUPAC name of [1-(sulfanylmethyl)cyclopropyl]methyl acetate (CID 150919960) is [1-(sulfanylmethyl)cyclopropyl]methyl acetate.
What is the SMILES notation for [1-(sulfanylmethyl)cyclopropyl]methyl acetate?
The canonical SMILES for [1-(sulfanylmethyl)cyclopropyl]methyl acetate is CC(=O)OCC1(CS)CC1.
What is the InChIKey of [1-(sulfanylmethyl)cyclopropyl]methyl acetate?
The InChIKey is LDUXHKPJRSXWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(8)9-4-7(5-10)2-3-7/h10H,2-5H2,1H3.
What are the key properties of [1-(sulfanylmethyl)cyclopropyl]methyl acetate?
[1-(sulfanylmethyl)cyclopropyl]methyl acetate has a molecular weight of 160.24 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(sulfanylmethyl)cyclopropyl]methyl acetate is sourced from PubChem (CID 150919960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).