(Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol

C27H54OS2 — CID 11363119

IUPAC(Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol
SMILESCCCCCCCCCCCCS/C=C(/CO)SCCCCCCCCCCCC
InChIInChI=1S/C27H54OS2/c1-3-5-7-9-11-13-15-17-19-21-23-29-26-27(25-28)30-24-22-20-18-16-14-12-10-8-6-4-2/h26,28H,3-25H2,1-2H3/b27-26-
InChIKeyIYWVRBVDFGCZPV-RQZHXJHFSA-N
MW458.86 g/mol
LogP10.13
Rot. Bonds25

About (Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol

(Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol (PubChem CID 11363119) has the molecular formula C27H54OS2 and a molecular weight of 458.86 g/mol. Its IUPAC name is (Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol
PubChem CID11363119
Molecular FormulaC27H54OS2
Molecular Weight458.86 g/mol
Exact Mass458.36
IUPAC Name(Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol
SMILESCCCCCCCCCCCCS/C=C(/CO)SCCCCCCCCCCCC
InChIInChI=1S/C27H54OS2/c1-3-5-7-9-11-13-15-17-19-21-23-29-26-27(25-28)30-24-22-20-18-16-14-12-10-8-6-4-2/h26,28H,3-25H2,1-2H3/b27-26-
InChIKeyIYWVRBVDFGCZPV-RQZHXJHFSA-N
XLogP10.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
1-Dodecylsulfanylbut-3-en-2-ol
CID 458294
1-Hexadecylsulfanylbut-3-en-2-ol
CID 458295
2-Pentylsulfanylprop-2-en-1-ol
CID 13331386
2-Dodecylsulfanylprop-2-en-1-ol
CID 11149597
(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
(Z)-3-octylsulfanylbut-2-en-1-ol
CID 88619220
(Z)-2-(hexadecylsulfanylmethyl)but-2-en-1-ol
CID 88719867
1-Dodecylsulfanylprop-2-en-1-ol
CID 142703729

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol?
The IUPAC name of (Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol (CID 11363119) is (Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol.
What is the SMILES notation for (Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol?
The canonical SMILES for (Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol is CCCCCCCCCCCCS/C=C(/CO)SCCCCCCCCCCCC.
What is the InChIKey of (Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol?
The InChIKey is IYWVRBVDFGCZPV-RQZHXJHFSA-N. The full InChI is InChI=1S/C27H54OS2/c1-3-5-7-9-11-13-15-17-19-21-23-29-26-27(25-28)30-24-22-20-18-16-14-12-10-8-6-4-2/h26,28H,3-25H2,1-2H3/b27-26-.
What are the key properties of (Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol?
(Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol has a molecular weight of 458.86 g/mol, XLogP of 10.13, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(dodecylsulfanyl)prop-2-en-1-ol is sourced from PubChem (CID 11363119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).