3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran

C9H14S3 — CID 14223532

IUPAC3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran
SMILESC=CCSSCC1CC=CSC1
InChIInChI=1S/C9H14S3/c1-2-5-11-12-8-9-4-3-6-10-7-9/h2-3,6,9H,1,4-5,7-8H2
InChIKeyKITBDRDWJWSJFE-UHFFFAOYSA-N
MW218.41 g/mol
LogP3.82
Rot. Bonds5

About 3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran

3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran (PubChem CID 14223532) has the molecular formula C9H14S3 and a molecular weight of 218.41 g/mol. Its IUPAC name is 3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran.

Molecular Properties

Compound Name3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran
PubChem CID14223532
Molecular FormulaC9H14S3
Molecular Weight218.41 g/mol
Exact Mass218.03
IUPAC Name3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran
SMILESC=CCSSCC1CC=CSC1
InChIInChI=1S/C9H14S3/c1-2-5-11-12-8-9-4-3-6-10-7-9/h2-3,6,9H,1,4-5,7-8H2
InChIKeyKITBDRDWJWSJFE-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran?
The IUPAC name of 3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran (CID 14223532) is 3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran.
What is the SMILES notation for 3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran?
The canonical SMILES for 3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran is C=CCSSCC1CC=CSC1.
What is the InChIKey of 3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran?
The InChIKey is KITBDRDWJWSJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S3/c1-2-5-11-12-8-9-4-3-6-10-7-9/h2-3,6,9H,1,4-5,7-8H2.
What are the key properties of 3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran?
3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran has a molecular weight of 218.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran is sourced from PubChem (CID 14223532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).