2-phenylsulfanylethyl hydrogen carbonate

C9H10O3S — CID 54537895

IUPAC2-phenylsulfanylethyl hydrogen carbonate
SMILESO=C(O)OCCSc1ccccc1
InChIInChI=1S/C9H10O3S/c10-9(11)12-6-7-13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKeyHSDJEKLMEQCRNM-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.47
Rot. Bonds4

About 2-phenylsulfanylethyl hydrogen carbonate

2-phenylsulfanylethyl hydrogen carbonate (PubChem CID 54537895) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-phenylsulfanylethyl hydrogen carbonate.

Molecular Properties

Compound Name2-phenylsulfanylethyl hydrogen carbonate
PubChem CID54537895
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-phenylsulfanylethyl hydrogen carbonate
SMILESO=C(O)OCCSc1ccccc1
InChIInChI=1S/C9H10O3S/c10-9(11)12-6-7-13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKeyHSDJEKLMEQCRNM-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-2-ylsulfanylethyl hydrogen carbonate
CID 138511771
3-(2-phenylsulfanylethoxy)prop-2-enoic acid
CID 54131927
2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 162509142
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
2-phenylsulfanylethyl 2,4-diaminobenzoate
CID 79227642
2-[(2-amino-2-oxoethyl)-(2-phenylsulfanylethyl)amino]acetamide
CID 78993194
2-[2-(2-phenylsulfanylethylamino)ethoxy]acetamide
CID 114162393
2-phenylsulfanylethyl 2-amino-5-chlorobenzoate
CID 79227643
4-(2-phenylsulfanylethylamino)butanamide
CID 79214062
tris(2-phenylsulfanylethyl) phosphite
CID 154086310
2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid
CID 19000796
2,2-dimethyl-4-phenylsulfanylbutanamide
CID 142130509

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl hydrogen carbonate?
The IUPAC name of 2-phenylsulfanylethyl hydrogen carbonate (CID 54537895) is 2-phenylsulfanylethyl hydrogen carbonate.
What is the SMILES notation for 2-phenylsulfanylethyl hydrogen carbonate?
The canonical SMILES for 2-phenylsulfanylethyl hydrogen carbonate is O=C(O)OCCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethyl hydrogen carbonate?
The InChIKey is HSDJEKLMEQCRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c10-9(11)12-6-7-13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11).
What are the key properties of 2-phenylsulfanylethyl hydrogen carbonate?
2-phenylsulfanylethyl hydrogen carbonate has a molecular weight of 198.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl hydrogen carbonate is sourced from PubChem (CID 54537895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).