3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol

C13H13ClO2S — CID 171862758

IUPAC3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol
SMILESOC(CCl)C(O)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C13H13ClO2S/c14-8-10(15)13(16)12-7-6-11(17-12)9-4-2-1-3-5-9/h1-7,10,13,15-16H,8H2
InChIKeyXHZRMHVJDJPCIH-UHFFFAOYSA-N
MW268.76 g/mol
LogP3.05
Rot. Bonds4

About 3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol

3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol (PubChem CID 171862758) has the molecular formula C13H13ClO2S and a molecular weight of 268.76 g/mol. Its IUPAC name is 3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol
PubChem CID171862758
Molecular FormulaC13H13ClO2S
Molecular Weight268.76 g/mol
Exact Mass268.03
IUPAC Name3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol
SMILESOC(CCl)C(O)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C13H13ClO2S/c14-8-10(15)13(16)12-7-6-11(17-12)9-4-2-1-3-5-9/h1-7,10,13,15-16H,8H2
InChIKeyXHZRMHVJDJPCIH-UHFFFAOYSA-N
XLogP3.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol (CID 171862758) is 3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol is OC(CCl)C(O)c1ccc(-c2ccccc2)s1.
What is the InChIKey of 3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol?
The InChIKey is XHZRMHVJDJPCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2S/c14-8-10(15)13(16)12-7-6-11(17-12)9-4-2-1-3-5-9/h1-7,10,13,15-16H,8H2.
What are the key properties of 3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol?
3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol has a molecular weight of 268.76 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(5-phenylthiophen-2-yl)propane-1,2-diol is sourced from PubChem (CID 171862758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).