dodecane-1-thiol;prop-1-en-2-ylbenzene

C21H36S — CID 157159837

IUPACdodecane-1-thiol;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.CCCCCCCCCCCCS
InChIInChI=1S/C12H26S.C9H10/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-8(2)9-6-4-3-5-7-9/h13H,2-12H2,1H3;3-7H,1H2,2H3
InChIKeyAMFWOVIZOUUOOX-UHFFFAOYSA-N
MW320.59 g/mol
LogP7.56
Rot. Bonds11

About dodecane-1-thiol;prop-1-en-2-ylbenzene

dodecane-1-thiol;prop-1-en-2-ylbenzene (PubChem CID 157159837) has the molecular formula C21H36S and a molecular weight of 320.59 g/mol. Its IUPAC name is dodecane-1-thiol;prop-1-en-2-ylbenzene.

Molecular Properties

Compound Namedodecane-1-thiol;prop-1-en-2-ylbenzene
PubChem CID157159837
Molecular FormulaC21H36S
Molecular Weight320.59 g/mol
Exact Mass320.25
IUPAC Namedodecane-1-thiol;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.CCCCCCCCCCCCS
InChIInChI=1S/C12H26S.C9H10/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-8(2)9-6-4-3-5-7-9/h13H,2-12H2,1H3;3-7H,1H2,2H3
InChIKeyAMFWOVIZOUUOOX-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.59
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methane;propane;prop-1-en-2-ylbenzene
CID 145329923
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CID 161299444
prop-1-en-2-ylbenzene;silane
CID 174724970
lithium;butane;prop-1-en-2-ylbenzene
CID 173314205
[(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene
CID 144959576
ethane-1,2-diol;prop-1-en-2-ylbenzene
CID 68647860
dilithium;hydride;tetrakis(prop-1-en-2-ylbenzene)
CID 173210084
ethenamine;prop-1-en-2-ylbenzene
CID 172805831
pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174451877
hexane;1-phenylethanone
CID 160797049
dodecane-1-thiol;methanol
CID 160961310

Frequently Asked Questions

What is the IUPAC name of dodecane-1-thiol;prop-1-en-2-ylbenzene?
The IUPAC name of dodecane-1-thiol;prop-1-en-2-ylbenzene (CID 157159837) is dodecane-1-thiol;prop-1-en-2-ylbenzene.
What is the SMILES notation for dodecane-1-thiol;prop-1-en-2-ylbenzene?
The canonical SMILES for dodecane-1-thiol;prop-1-en-2-ylbenzene is C=C(C)c1ccccc1.CCCCCCCCCCCCS.
What is the InChIKey of dodecane-1-thiol;prop-1-en-2-ylbenzene?
The InChIKey is AMFWOVIZOUUOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S.C9H10/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-8(2)9-6-4-3-5-7-9/h13H,2-12H2,1H3;3-7H,1H2,2H3.
What are the key properties of dodecane-1-thiol;prop-1-en-2-ylbenzene?
dodecane-1-thiol;prop-1-en-2-ylbenzene has a molecular weight of 320.59 g/mol, XLogP of 7.56, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1-thiol;prop-1-en-2-ylbenzene is sourced from PubChem (CID 157159837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).