2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate

C10H16O2S — CID 171620099

IUPAC2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate
SMILESCC(=S)COC(=O)C1(C)CCCC1
InChIInChI=1S/C10H16O2S/c1-8(13)7-12-9(11)10(2)5-3-4-6-10/h3-7H2,1-2H3
InChIKeyQJPZMOJTJUHQNR-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.50
Rot. Bonds3

About 2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate

2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate (PubChem CID 171620099) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate
PubChem CID171620099
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate
SMILESCC(=S)COC(=O)C1(C)CCCC1
InChIInChI=1S/C10H16O2S/c1-8(13)7-12-9(11)10(2)5-3-4-6-10/h3-7H2,1-2H3
InChIKeyQJPZMOJTJUHQNR-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enyl 1-methylcyclohexane-1-carboxylate
CID 171620113
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
2-hydroxyethyl 1-methylcyclohexane-1-carboxylate
CID 165353506
1-methylcyclopentane-1-carboperoxoic acid
CID 156838761
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864
(1-methylcyclopropanecarbonyl) 1-methylcyclopropane-1-carboxylate
CID 150043485
amino 1-methylcyclobutane-1-carboxylate
CID 118650496
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 1-methylcyclohexane-1-carboxylate
CID 54127614
2-(1-methylcyclohexyl)ethyl acetate
CID 70251628
[2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate
CID 68781991
ethyl (3S)-3-methylazepane-3-carboxylate
CID 124785367
ethyl (3R)-3-methylpiperidine-3-carboxylate;hydrochloride
CID 91828144

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate?
The IUPAC name of 2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate (CID 171620099) is 2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate.
What is the SMILES notation for 2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate?
The canonical SMILES for 2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate is CC(=S)COC(=O)C1(C)CCCC1.
What is the InChIKey of 2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate?
The InChIKey is QJPZMOJTJUHQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-8(13)7-12-9(11)10(2)5-3-4-6-10/h3-7H2,1-2H3.
What are the key properties of 2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate?
2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate has a molecular weight of 200.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidenepropyl 1-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 171620099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).