1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol

C8H16Cl2O2S2 — CID 15533568

IUPAC1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol
SMILESOC(CCl)CSCCSCC(O)CCl
InChIInChI=1S/C8H16Cl2O2S2/c9-3-7(11)5-13-1-2-14-6-8(12)4-10/h7-8,11-12H,1-6H2
InChIKeyQDRSZXJICLVXLB-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.65
Rot. Bonds9

About 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol

1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol (PubChem CID 15533568) has the molecular formula C8H16Cl2O2S2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol
PubChem CID15533568
Molecular FormulaC8H16Cl2O2S2
Molecular Weight279.25 g/mol
Exact Mass278.00
IUPAC Name1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol
SMILESOC(CCl)CSCCSCC(O)CCl
InChIInChI=1S/C8H16Cl2O2S2/c9-3-7(11)5-13-1-2-14-6-8(12)4-10/h7-8,11-12H,1-6H2
InChIKeyQDRSZXJICLVXLB-UHFFFAOYSA-N
XLogP1.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol?
The IUPAC name of 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol (CID 15533568) is 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol is OC(CCl)CSCCSCC(O)CCl.
What is the InChIKey of 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol?
The InChIKey is QDRSZXJICLVXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2O2S2/c9-3-7(11)5-13-1-2-14-6-8(12)4-10/h7-8,11-12H,1-6H2.
What are the key properties of 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol?
1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol has a molecular weight of 279.25 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol is sourced from PubChem (CID 15533568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).