(Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol

C21H42OS — CID 88719867

IUPAC(Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol
SMILESC/C=C(/CO)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H42OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-21(4-2)19-22/h4,22H,3,5-20H2,1-2H3/b21-4-
InChIKeyCZTBVISITHJYFF-IGLQUIOVSA-N
MW342.63 g/mol
LogP7.14
Rot. Bonds18

About (Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol

(Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol (PubChem CID 88719867) has the molecular formula C21H42OS and a molecular weight of 342.63 g/mol. Its IUPAC name is (Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol.

Molecular Properties

Compound Name(Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol
PubChem CID88719867
Molecular FormulaC21H42OS
Molecular Weight342.63 g/mol
Exact Mass342.30
IUPAC Name(Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol
SMILESC/C=C(/CO)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H42OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-21(4-2)19-22/h4,22H,3,5-20H2,1-2H3/b21-4-
InChIKeyCZTBVISITHJYFF-IGLQUIOVSA-N
XLogP7.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.63
LogP ≤ 57.14
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-(Hexadecylsulfanylmethyl)prop-2-en-1-ol
CID 11131289
(E)-3-octylsulfanylbut-2-en-1-ol
CID 19843655
2-Methylene-3-octadecylthiopropan-1-ol
CID 20462167
2-(Hexadecylsulfanylmethyl)but-2-en-1-ol
CID 53748883
3-Octylsulfanylbut-2-en-1-ol
CID 53763022
3-Methoxy-2-(octadecylsulfanylmethyl)prop-2-en-1-ol
CID 54165827
(E)-4-octylsulfanylbut-2-en-1-ol
CID 59475652
4-Octylsulfanylbut-2-en-1-ol
CID 72302556
(Z)-3-octylsulfanylbut-2-en-1-ol
CID 88619220
(Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid
CID 88719866
2-(Hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid
CID 173424852
(Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol
CID 11363119

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol?
The IUPAC name of (Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol (CID 88719867) is (Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol.
What is the SMILES notation for (Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol?
The canonical SMILES for (Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol is C/C=C(/CO)CSCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol?
The InChIKey is CZTBVISITHJYFF-IGLQUIOVSA-N. The full InChI is InChI=1S/C21H42OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-21(4-2)19-22/h4,22H,3,5-20H2,1-2H3/b21-4-.
What are the key properties of (Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol?
(Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol has a molecular weight of 342.63 g/mol, XLogP of 7.14, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol is sourced from PubChem (CID 88719867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).