2-phenylmethoxyethyl sulfanylmethyl carbonate

C11H14O4S — CID 139402472

IUPAC2-phenylmethoxyethyl sulfanylmethyl carbonate
SMILESO=C(OCS)OCCOCc1ccccc1
InChIInChI=1S/C11H14O4S/c12-11(15-9-16)14-7-6-13-8-10-4-2-1-3-5-10/h1-5,16H,6-9H2
InChIKeyOZWZIZTYRKNJKE-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.24
Rot. Bonds6

About 2-phenylmethoxyethyl sulfanylmethyl carbonate

2-phenylmethoxyethyl sulfanylmethyl carbonate (PubChem CID 139402472) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-phenylmethoxyethyl sulfanylmethyl carbonate.

Molecular Properties

Compound Name2-phenylmethoxyethyl sulfanylmethyl carbonate
PubChem CID139402472
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-phenylmethoxyethyl sulfanylmethyl carbonate
SMILESO=C(OCS)OCCOCc1ccccc1
InChIInChI=1S/C11H14O4S/c12-11(15-9-16)14-7-6-13-8-10-4-2-1-3-5-10/h1-5,16H,6-9H2
InChIKeyOZWZIZTYRKNJKE-UHFFFAOYSA-N
XLogP2.24
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

aminomethyl 2-phenylmethoxyethyl carbonate
CID 134483943
2-phenylethyl phenylmethoxymethyl carbonate
CID 11022486
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
benzyl 2-hydroxyethyl carbonate
CID 139815197
2-phenylmethoxyethyl N-(2-aminoethyl)carbamate
CID 129321267
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid
CID 54396741
2-phenylmethoxyethyl N-cyclopropylcarbamate
CID 141440519
benzyl 2-ethenoxyethyl carbonate
CID 19813780

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl sulfanylmethyl carbonate?
The IUPAC name of 2-phenylmethoxyethyl sulfanylmethyl carbonate (CID 139402472) is 2-phenylmethoxyethyl sulfanylmethyl carbonate.
What is the SMILES notation for 2-phenylmethoxyethyl sulfanylmethyl carbonate?
The canonical SMILES for 2-phenylmethoxyethyl sulfanylmethyl carbonate is O=C(OCS)OCCOCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyethyl sulfanylmethyl carbonate?
The InChIKey is OZWZIZTYRKNJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c12-11(15-9-16)14-7-6-13-8-10-4-2-1-3-5-10/h1-5,16H,6-9H2.
What are the key properties of 2-phenylmethoxyethyl sulfanylmethyl carbonate?
2-phenylmethoxyethyl sulfanylmethyl carbonate has a molecular weight of 242.30 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl sulfanylmethyl carbonate is sourced from PubChem (CID 139402472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).