benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate

C14H17NO3S2 — CID 177452259

IUPACbenzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
SMILESCSC(=S)OC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H17NO3S2/c1-20-14(19)18-12-7-8-15(9-12)13(16)17-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyYFRMDQIJLXQKSK-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.06
Rot. Bonds3

About benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate

benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate (PubChem CID 177452259) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
PubChem CID177452259
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Namebenzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
SMILESCSC(=S)OC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H17NO3S2/c1-20-14(19)18-12-7-8-15(9-12)13(16)17-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyYFRMDQIJLXQKSK-UHFFFAOYSA-N
XLogP3.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(2-methylpropanoyloxy)piperidine-1-carboxylate
CID 174760460
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane
CID 163827894
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride
CID 160916363
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate
CID 143775945
benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
CID 59142667

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate (CID 177452259) is benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate is CSC(=S)OC1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate?
The InChIKey is YFRMDQIJLXQKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-20-14(19)18-12-7-8-15(9-12)13(16)17-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate?
benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 177452259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).