2-(hexadecylsulfanylmethyl)prop-2-en-1-ol

C20H40OS — CID 11131289

IUPAC2-(hexadecylsulfanylmethyl)prop-2-en-1-ol
SMILESC=C(CO)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H40OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-20(2)18-21/h21H,2-19H2,1H3
InChIKeyOUYPLMGLFZCSHZ-UHFFFAOYSA-N
MW328.61 g/mol
LogP6.75
Rot. Bonds18

About 2-(hexadecylsulfanylmethyl)prop-2-en-1-ol

2-(hexadecylsulfanylmethyl)prop-2-en-1-ol (PubChem CID 11131289) has the molecular formula C20H40OS and a molecular weight of 328.61 g/mol. Its IUPAC name is 2-(hexadecylsulfanylmethyl)prop-2-en-1-ol.

Molecular Properties

Compound Name2-(hexadecylsulfanylmethyl)prop-2-en-1-ol
PubChem CID11131289
Molecular FormulaC20H40OS
Molecular Weight328.61 g/mol
Exact Mass328.28
IUPAC Name2-(hexadecylsulfanylmethyl)prop-2-en-1-ol
SMILESC=C(CO)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H40OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-20(2)18-21/h21H,2-19H2,1H3
InChIKeyOUYPLMGLFZCSHZ-UHFFFAOYSA-N
XLogP6.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-Dodecylsulfanylprop-2-en-1-ol
CID 11149597
2-Methylene-3-octadecylthiopropan-1-ol
CID 20462167
2-(Octadecylsulfanylmethyl)prop-2-en-1-ol;phosphoric acid
CID 20462315
2-(Hexadecylsulfanylmethyl)but-2-en-1-ol
CID 53748883
3-Methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol
CID 54165827
(Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol
CID 88719867
(Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol
CID 11363119
3-(Octadecylsulfanyl)prop-2-EN-1-OL
CID 71370525
(Z)-3-methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol
CID 88720561
2-(Hexadecylsulfanylmethyl)penta-2,3-dien-1-ol
CID 88720641

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecylsulfanylmethyl)prop-2-en-1-ol?
The IUPAC name of 2-(hexadecylsulfanylmethyl)prop-2-en-1-ol (CID 11131289) is 2-(hexadecylsulfanylmethyl)prop-2-en-1-ol.
What is the SMILES notation for 2-(hexadecylsulfanylmethyl)prop-2-en-1-ol?
The canonical SMILES for 2-(hexadecylsulfanylmethyl)prop-2-en-1-ol is C=C(CO)CSCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(hexadecylsulfanylmethyl)prop-2-en-1-ol?
The InChIKey is OUYPLMGLFZCSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-20(2)18-21/h21H,2-19H2,1H3.
What are the key properties of 2-(hexadecylsulfanylmethyl)prop-2-en-1-ol?
2-(hexadecylsulfanylmethyl)prop-2-en-1-ol has a molecular weight of 328.61 g/mol, XLogP of 6.75, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylsulfanylmethyl)prop-2-en-1-ol is sourced from PubChem (CID 11131289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).