(4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate

C13H15NO5S — CID 129046819

IUPAC(4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate
SMILESO=C(OCC1(S)CCCC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO5S/c15-12(18-9-13(20)7-1-2-8-13)19-11-5-3-10(4-6-11)14(16)17/h3-6,20H,1-2,7-9H2
InChIKeyGNIYDWRBMGZNGT-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.35
Rot. Bonds4

About (4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate

(4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate (PubChem CID 129046819) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate
PubChem CID129046819
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate
SMILESO=C(OCC1(S)CCCC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO5S/c15-12(18-9-13(20)7-1-2-8-13)19-11-5-3-10(4-6-11)14(16)17/h3-6,20H,1-2,7-9H2
InChIKeyGNIYDWRBMGZNGT-UHFFFAOYSA-N
XLogP3.35
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617
(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
CID 162782408
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
decyl (4-nitrophenyl) carbonate
CID 139808256
CID 174317395
CID 174317395
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate?
The IUPAC name of (4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate (CID 129046819) is (4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate.
What is the SMILES notation for (4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate?
The canonical SMILES for (4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate is O=C(OCC1(S)CCCC1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate?
The InChIKey is GNIYDWRBMGZNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-12(18-9-13(20)7-1-2-8-13)19-11-5-3-10(4-6-11)14(16)17/h3-6,20H,1-2,7-9H2.
What are the key properties of (4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate?
(4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate has a molecular weight of 297.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate is sourced from PubChem (CID 129046819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).