2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol

C12H22OS2 — CID 87217582

IUPAC2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol
SMILESC=CCC(C)(O)CSC(C)(CS)CC=C
InChIInChI=1S/C12H22OS2/c1-5-7-11(3,13)10-15-12(4,9-14)8-6-2/h5-6,13-14H,1-2,7-10H2,3-4H3
InChIKeyGXTWLCDTYJRSKZ-UHFFFAOYSA-N
MW246.44 g/mol
LogP3.31
Rot. Bonds8

About 2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol

2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol (PubChem CID 87217582) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol
PubChem CID87217582
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Name2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol
SMILESC=CCC(C)(O)CSC(C)(CS)CC=C
InChIInChI=1S/C12H22OS2/c1-5-7-11(3,13)10-15-12(4,9-14)8-6-2/h5-6,13-14H,1-2,7-10H2,3-4H3
InChIKeyGXTWLCDTYJRSKZ-UHFFFAOYSA-N
XLogP3.31
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol?
The IUPAC name of 2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol (CID 87217582) is 2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol.
What is the SMILES notation for 2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol?
The canonical SMILES for 2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol is C=CCC(C)(O)CSC(C)(CS)CC=C.
What is the InChIKey of 2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol?
The InChIKey is GXTWLCDTYJRSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS2/c1-5-7-11(3,13)10-15-12(4,9-14)8-6-2/h5-6,13-14H,1-2,7-10H2,3-4H3.
What are the key properties of 2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol?
2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol has a molecular weight of 246.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-1-sulfanylpent-4-en-2-yl)sulfanylpent-4-en-2-ol is sourced from PubChem (CID 87217582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).