2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate

C14H19NO6S2 — CID 176904897

IUPAC2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
SMILESCC(C)(SCCO)SCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO6S2/c1-14(2,22-9-7-16)23-10-8-20-13(17)21-12-5-3-11(4-6-12)15(18)19/h3-6,16H,7-10H2,1-2H3
InChIKeyNJBATKRRQQMSRW-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.31
Rot. Bonds9

About 2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate

2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate (PubChem CID 176904897) has the molecular formula C14H19NO6S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
PubChem CID176904897
Molecular FormulaC14H19NO6S2
Molecular Weight361.44 g/mol
Exact Mass361.07
IUPAC Name2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
SMILESCC(C)(SCCO)SCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO6S2/c1-14(2,22-9-7-16)23-10-8-20-13(17)21-12-5-3-11(4-6-12)15(18)19/h3-6,16H,7-10H2,1-2H3
InChIKeyNJBATKRRQQMSRW-UHFFFAOYSA-N
XLogP3.31
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate
CID 143061259
1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate
CID 102294111
decyl (4-nitrophenyl) carbonate
CID 139808256
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate?
The IUPAC name of 2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate (CID 176904897) is 2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate?
The canonical SMILES for 2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate is CC(C)(SCCO)SCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate?
The InChIKey is NJBATKRRQQMSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S2/c1-14(2,22-9-7-16)23-10-8-20-13(17)21-12-5-3-11(4-6-12)15(18)19/h3-6,16H,7-10H2,1-2H3.
What are the key properties of 2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate?
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate has a molecular weight of 361.44 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 176904897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).