2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane

C14H24O3S3 — CID 139410923

IUPAC2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane
SMILESC(CSCC1CO1)CC(CSCC1CO1)SCC1CO1
InChIInChI=1S/C14H24O3S3/c1(3-18-7-11-4-15-11)2-14(20-9-13-6-17-13)10-19-8-12-5-16-12/h11-14H,1-10H2
InChIKeyZDQFLVNRFLVEFF-UHFFFAOYSA-N
MW336.54 g/mol
LogP2.53
Rot. Bonds13

About 2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane

2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane (PubChem CID 139410923) has the molecular formula C14H24O3S3 and a molecular weight of 336.54 g/mol. Its IUPAC name is 2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane.

Molecular Properties

Compound Name2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane
PubChem CID139410923
Molecular FormulaC14H24O3S3
Molecular Weight336.54 g/mol
Exact Mass336.09
IUPAC Name2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane
SMILESC(CSCC1CO1)CC(CSCC1CO1)SCC1CO1
InChIInChI=1S/C14H24O3S3/c1(3-18-7-11-4-15-11)2-14(20-9-13-6-17-13)10-19-8-12-5-16-12/h11-14H,1-10H2
InChIKeyZDQFLVNRFLVEFF-UHFFFAOYSA-N
XLogP2.53
TPSA37.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.54
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane?
The IUPAC name of 2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane (CID 139410923) is 2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane.
What is the SMILES notation for 2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane?
The canonical SMILES for 2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane is C(CSCC1CO1)CC(CSCC1CO1)SCC1CO1.
What is the InChIKey of 2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane?
The InChIKey is ZDQFLVNRFLVEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S3/c1(3-18-7-11-4-15-11)2-14(20-9-13-6-17-13)10-19-8-12-5-16-12/h11-14H,1-10H2.
What are the key properties of 2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane?
2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane has a molecular weight of 336.54 g/mol, XLogP of 2.53, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-bis(oxiran-2-ylmethylsulfanyl)pentan-2-ylsulfanylmethyl]oxirane is sourced from PubChem (CID 139410923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).