2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol

C9H16OS2 — CID 102521379

IUPAC2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol
SMILESC=C(CSC)C(O)C(=C)CSC
InChIInChI=1S/C9H16OS2/c1-7(5-11-3)9(10)8(2)6-12-4/h9-10H,1-2,5-6H2,3-4H3
InChIKeyNJYAKEVTAPGZHY-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.19
Rot. Bonds6

About 2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol

2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol (PubChem CID 102521379) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol.

Molecular Properties

Compound Name2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol
PubChem CID102521379
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol
SMILESC=C(CSC)C(O)C(=C)CSC
InChIInChI=1S/C9H16OS2/c1-7(5-11-3)9(10)8(2)6-12-4/h9-10H,1-2,5-6H2,3-4H3
InChIKeyNJYAKEVTAPGZHY-UHFFFAOYSA-N
XLogP2.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol?
The IUPAC name of 2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol (CID 102521379) is 2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol.
What is the SMILES notation for 2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol?
The canonical SMILES for 2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol is C=C(CSC)C(O)C(=C)CSC.
What is the InChIKey of 2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol?
The InChIKey is NJYAKEVTAPGZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-7(5-11-3)9(10)8(2)6-12-4/h9-10H,1-2,5-6H2,3-4H3.
What are the key properties of 2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol?
2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol has a molecular weight of 204.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfanylmethyl)penta-1,4-dien-3-ol is sourced from PubChem (CID 102521379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).