4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol

C9H13ClO3S — CID 171893230

IUPAC4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol
SMILESOCc1cc(C(O)C(O)CCCl)cs1
InChIInChI=1S/C9H13ClO3S/c10-2-1-8(12)9(13)6-3-7(4-11)14-5-6/h3,5,8-9,11-13H,1-2,4H2
InChIKeyJZQQVJZRODLUIN-UHFFFAOYSA-N
MW236.72 g/mol
LogP1.26
Rot. Bonds5

About 4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol

4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol (PubChem CID 171893230) has the molecular formula C9H13ClO3S and a molecular weight of 236.72 g/mol. Its IUPAC name is 4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol
PubChem CID171893230
Molecular FormulaC9H13ClO3S
Molecular Weight236.72 g/mol
Exact Mass236.03
IUPAC Name4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol
SMILESOCc1cc(C(O)C(O)CCCl)cs1
InChIInChI=1S/C9H13ClO3S/c10-2-1-8(12)9(13)6-3-7(4-11)14-5-6/h3,5,8-9,11-13H,1-2,4H2
InChIKeyJZQQVJZRODLUIN-UHFFFAOYSA-N
XLogP1.26
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-3-[5-(hydroxymethyl)thiophen-3-yl]propanoic acid
CID 170823414
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
CID 171893737
4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol
CID 171893571
4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
CID 171893201
[4-[(1R)-1-aminopropyl]thiophen-2-yl]methanol
CID 55292824
4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol
CID 171894537
2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid
CID 171879317
2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid
CID 171859834
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
CID 171893991
[4-[dimethylamino(phenyl)methyl]thiophen-2-yl]methanol
CID 135367823
4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile
CID 171880737

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol?
The IUPAC name of 4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol (CID 171893230) is 4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol?
The canonical SMILES for 4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol is OCc1cc(C(O)C(O)CCCl)cs1.
What is the InChIKey of 4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol?
The InChIKey is JZQQVJZRODLUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3S/c10-2-1-8(12)9(13)6-3-7(4-11)14-5-6/h3,5,8-9,11-13H,1-2,4H2.
What are the key properties of 4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol?
4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol has a molecular weight of 236.72 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol is sourced from PubChem (CID 171893230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).