1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol

C8H9ClN4OS — CID 10467018

IUPAC1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol
SMILESOC(CCl)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C8H9ClN4OS/c9-1-5(14)2-15-8-6-7(11-3-10-6)12-4-13-8/h3-5,14H,1-2H2,(H,10,11,12,13)
InChIKeySBFPNPUFMUADFB-UHFFFAOYSA-N
MW244.71 g/mol
LogP1.04
Rot. Bonds4

About 1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol

1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol (PubChem CID 10467018) has the molecular formula C8H9ClN4OS and a molecular weight of 244.71 g/mol. Its IUPAC name is 1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol
PubChem CID10467018
Molecular FormulaC8H9ClN4OS
Molecular Weight244.71 g/mol
Exact Mass244.02
IUPAC Name1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol
SMILESOC(CCl)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C8H9ClN4OS/c9-1-5(14)2-15-8-6-7(11-3-10-6)12-4-13-8/h3-5,14H,1-2H2,(H,10,11,12,13)
InChIKeySBFPNPUFMUADFB-UHFFFAOYSA-N
XLogP1.04
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.71
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
1-cyclohexyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 104755514
N,3,3-trimethyl-1-(7H-purin-6-ylsulfanyl)butan-2-amine
CID 64635042
6-(7H-purin-6-ylsulfanyl)hexan-1-ol
CID 103736339
N-methyl-1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 64633270
1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
CID 15031176
3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide
CID 103371434
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 55209118
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
N-methyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62255575
6-dodecylsulfanyl-7H-purine
CID 3778984

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol (CID 10467018) is 1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol is OC(CCl)CSc1ncnc2nc[nH]c12.
What is the InChIKey of 1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The InChIKey is SBFPNPUFMUADFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4OS/c9-1-5(14)2-15-8-6-7(11-3-10-6)12-4-13-8/h3-5,14H,1-2H2,(H,10,11,12,13).
What are the key properties of 1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol has a molecular weight of 244.71 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 10467018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).