2-methylsulfanylnonadec-4-ene-1,3-diol

C20H40O2S — CID 123213780

IUPAC2-methylsulfanylnonadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCCCC=CC(O)C(CO)SC
InChIInChI=1S/C20H40O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(18-21)23-2/h16-17,19-22H,3-15,18H2,1-2H3
InChIKeyQLOLLJAZUIRGOM-UHFFFAOYSA-N
MW344.61 g/mol
LogP5.72
Rot. Bonds17

About 2-methylsulfanylnonadec-4-ene-1,3-diol

2-methylsulfanylnonadec-4-ene-1,3-diol (PubChem CID 123213780) has the molecular formula C20H40O2S and a molecular weight of 344.61 g/mol. Its IUPAC name is 2-methylsulfanylnonadec-4-ene-1,3-diol.

Molecular Properties

Compound Name2-methylsulfanylnonadec-4-ene-1,3-diol
PubChem CID123213780
Molecular FormulaC20H40O2S
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Name2-methylsulfanylnonadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCCCC=CC(O)C(CO)SC
InChIInChI=1S/C20H40O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(18-21)23-2/h16-17,19-22H,3-15,18H2,1-2H3
InChIKeyQLOLLJAZUIRGOM-UHFFFAOYSA-N
XLogP5.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol
CID 135030724
(E,3R)-octadec-4-ene-1,3-diol
CID 20847840
(E)-octadec-4-ene-1,3-diol
CID 23023404
Octadec-4-ene-1,3-diol
CID 53654658
3-Octadec-9-enylsulfanylpropane-1,2-diol
CID 54112560
(E,4S)-7-propylsulfanylhept-2-en-4-ol
CID 59752083
(2Z,4E,6S)-1-[(Z)-oct-3-enyl]sulfanylundeca-2,4-dien-6-ol
CID 59871691
(6S,7E,9Z)-12-[(Z)-hept-2-enyl]sulfanyldodeca-7,9-dien-6-ol
CID 59977221
3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol
CID 88812428
(E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol
CID 88861046
(E,3S)-octadec-4-ene-1,3-diol
CID 88898549
Nonadec-4-ene-1,3-diol
CID 91196068

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylnonadec-4-ene-1,3-diol?
The IUPAC name of 2-methylsulfanylnonadec-4-ene-1,3-diol (CID 123213780) is 2-methylsulfanylnonadec-4-ene-1,3-diol.
What is the SMILES notation for 2-methylsulfanylnonadec-4-ene-1,3-diol?
The canonical SMILES for 2-methylsulfanylnonadec-4-ene-1,3-diol is CCCCCCCCCCCCCCC=CC(O)C(CO)SC.
What is the InChIKey of 2-methylsulfanylnonadec-4-ene-1,3-diol?
The InChIKey is QLOLLJAZUIRGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(18-21)23-2/h16-17,19-22H,3-15,18H2,1-2H3.
What are the key properties of 2-methylsulfanylnonadec-4-ene-1,3-diol?
2-methylsulfanylnonadec-4-ene-1,3-diol has a molecular weight of 344.61 g/mol, XLogP of 5.72, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylnonadec-4-ene-1,3-diol is sourced from PubChem (CID 123213780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).