1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol

C10H19ClO2S3 — CID 86073625

IUPAC1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol
SMILESOC(CCl)CSCCSCCSCC1CO1
InChIInChI=1S/C10H19ClO2S3/c11-5-9(12)7-15-3-1-14-2-4-16-8-10-6-13-10/h9-10,12H,1-8H2
InChIKeyXBXYGYGXKYMFID-UHFFFAOYSA-N
MW302.91 g/mol
LogP2.18
Rot. Bonds11

About 1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol

1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol (PubChem CID 86073625) has the molecular formula C10H19ClO2S3 and a molecular weight of 302.91 g/mol. Its IUPAC name is 1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol
PubChem CID86073625
Molecular FormulaC10H19ClO2S3
Molecular Weight302.91 g/mol
Exact Mass302.02
IUPAC Name1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol
SMILESOC(CCl)CSCCSCCSCC1CO1
InChIInChI=1S/C10H19ClO2S3/c11-5-9(12)7-15-3-1-14-2-4-16-8-10-6-13-10/h9-10,12H,1-8H2
InChIKeyXBXYGYGXKYMFID-UHFFFAOYSA-N
XLogP2.18
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.91
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol?
The IUPAC name of 1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol (CID 86073625) is 1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol is OC(CCl)CSCCSCCSCC1CO1.
What is the InChIKey of 1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol?
The InChIKey is XBXYGYGXKYMFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO2S3/c11-5-9(12)7-15-3-1-14-2-4-16-8-10-6-13-10/h9-10,12H,1-8H2.
What are the key properties of 1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol?
1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol has a molecular weight of 302.91 g/mol, XLogP of 2.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 86073625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).