1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol

C10H21ClO3S3 — CID 150223209

IUPAC1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol
SMILESOCCSCC(O)CSCC(Cl)CSCCO
InChIInChI=1S/C10H21ClO3S3/c11-9(5-15-3-1-12)6-17-8-10(14)7-16-4-2-13/h9-10,12-14H,1-8H2
InChIKeyFTXPPKKIPMLYAF-UHFFFAOYSA-N
MW320.93 g/mol
LogP1.14
Rot. Bonds12

About 1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol

1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol (PubChem CID 150223209) has the molecular formula C10H21ClO3S3 and a molecular weight of 320.93 g/mol. Its IUPAC name is 1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol
PubChem CID150223209
Molecular FormulaC10H21ClO3S3
Molecular Weight320.93 g/mol
Exact Mass320.03
IUPAC Name1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol
SMILESOCCSCC(O)CSCC(Cl)CSCCO
InChIInChI=1S/C10H21ClO3S3/c11-9(5-15-3-1-12)6-17-8-10(14)7-16-4-2-13/h9-10,12-14H,1-8H2
InChIKeyFTXPPKKIPMLYAF-UHFFFAOYSA-N
XLogP1.14
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.93
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol?
The IUPAC name of 1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol (CID 150223209) is 1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol?
The canonical SMILES for 1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol is OCCSCC(O)CSCC(Cl)CSCCO.
What is the InChIKey of 1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol?
The InChIKey is FTXPPKKIPMLYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClO3S3/c11-9(5-15-3-1-12)6-17-8-10(14)7-16-4-2-13/h9-10,12-14H,1-8H2.
What are the key properties of 1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol?
1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol has a molecular weight of 320.93 g/mol, XLogP of 1.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-(2-hydroxyethylsulfanyl)propan-2-ol is sourced from PubChem (CID 150223209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).