2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol

C22H42OS — CID 88720641

IUPAC2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol
SMILESCC=C=C(CO)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22(20-23)18-4-2/h4,23H,3,5-17,19-21H2,1-2H3
InChIKeyCXASTEDLIWUNTJ-UHFFFAOYSA-N
MW354.64 g/mol
LogP7.29
Rot. Bonds18

About 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol

2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol (PubChem CID 88720641) has the molecular formula C22H42OS and a molecular weight of 354.64 g/mol. Its IUPAC name is 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol.

Molecular Properties

Compound Name2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol
PubChem CID88720641
Molecular FormulaC22H42OS
Molecular Weight354.64 g/mol
Exact Mass354.30
IUPAC Name2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol
SMILESCC=C=C(CO)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22(20-23)18-4-2/h4,23H,3,5-17,19-21H2,1-2H3
InChIKeyCXASTEDLIWUNTJ-UHFFFAOYSA-N
XLogP7.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.64
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Hexadecylsulfanylmethyl)prop-2-en-1-ol
CID 11131289
2-Methylene-3-octadecylthiopropan-1-ol
CID 20462167
2-(Hexadecylsulfanylmethyl)penta-3,4-dien-1-ol
CID 20462343
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
2-(Hexadecylsulfanylmethyl)penta-2,3-dien-1-ol;phosphoric acid
CID 88720640
(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

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol?
The IUPAC name of 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol (CID 88720641) is 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol.
What is the SMILES notation for 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol?
The canonical SMILES for 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol is CC=C=C(CO)CSCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol?
The InChIKey is CXASTEDLIWUNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22(20-23)18-4-2/h4,23H,3,5-17,19-21H2,1-2H3.
What are the key properties of 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol?
2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol has a molecular weight of 354.64 g/mol, XLogP of 7.29, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylsulfanylmethyl)penta-2,3-dien-1-ol is sourced from PubChem (CID 88720641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).