benzyl cyclopentylsulfanylformate

C13H16O2S — CID 156510763

IUPACbenzyl cyclopentylsulfanylformate
SMILESO=C(OCc1ccccc1)SC1CCCC1
InChIInChI=1S/C13H16O2S/c14-13(16-12-8-4-5-9-12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKeyPXVLOYBIFLUFDU-UHFFFAOYSA-N
MW236.34 g/mol
LogP4.00
Rot. Bonds3

About benzyl cyclopentylsulfanylformate

benzyl cyclopentylsulfanylformate (PubChem CID 156510763) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is benzyl cyclopentylsulfanylformate.

Molecular Properties

Compound Namebenzyl cyclopentylsulfanylformate
PubChem CID156510763
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namebenzyl cyclopentylsulfanylformate
SMILESO=C(OCc1ccccc1)SC1CCCC1
InChIInChI=1S/C13H16O2S/c14-13(16-12-8-4-5-9-12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKeyPXVLOYBIFLUFDU-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2,5-dioxooxolan-3-yl)sulfanylformate
CID 121014938
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103878892
1-cyclopentylsulfanyl-3-phenylpropan-2-one
CID 63115475
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
sulfonatosulfanylcarbonyloxymethylbenzene
CID 5048385
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
sodium sulfosulfanylcarbonyloxymethylbenzene
CID 54598666
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000

Frequently Asked Questions

What is the IUPAC name of benzyl cyclopentylsulfanylformate?
The IUPAC name of benzyl cyclopentylsulfanylformate (CID 156510763) is benzyl cyclopentylsulfanylformate.
What is the SMILES notation for benzyl cyclopentylsulfanylformate?
The canonical SMILES for benzyl cyclopentylsulfanylformate is O=C(OCc1ccccc1)SC1CCCC1.
What is the InChIKey of benzyl cyclopentylsulfanylformate?
The InChIKey is PXVLOYBIFLUFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c14-13(16-12-8-4-5-9-12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2.
What are the key properties of benzyl cyclopentylsulfanylformate?
benzyl cyclopentylsulfanylformate has a molecular weight of 236.34 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl cyclopentylsulfanylformate is sourced from PubChem (CID 156510763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).