dodecane-1-thiol;naphthalene-1-thiol

C22H34S2 — CID 141238659

IUPACdodecane-1-thiol;naphthalene-1-thiol
SMILESCCCCCCCCCCCCS.Sc1cccc2ccccc12
InChIInChI=1S/C12H26S.C10H8S/c1-2-3-4-5-6-7-8-9-10-11-12-13;11-10-7-3-5-8-4-1-2-6-9(8)10/h13H,2-12H2,1H3;1-7,11H
InChIKeyDRUKKSZZJAZIDK-UHFFFAOYSA-N
MW362.65 g/mol
LogP7.97
Rot. Bonds10

About dodecane-1-thiol;naphthalene-1-thiol

dodecane-1-thiol;naphthalene-1-thiol (PubChem CID 141238659) has the molecular formula C22H34S2 and a molecular weight of 362.65 g/mol. Its IUPAC name is dodecane-1-thiol;naphthalene-1-thiol.

Molecular Properties

Compound Namedodecane-1-thiol;naphthalene-1-thiol
PubChem CID141238659
Molecular FormulaC22H34S2
Molecular Weight362.65 g/mol
Exact Mass362.21
IUPAC Namedodecane-1-thiol;naphthalene-1-thiol
SMILESCCCCCCCCCCCCS.Sc1cccc2ccccc12
InChIInChI=1S/C12H26S.C10H8S/c1-2-3-4-5-6-7-8-9-10-11-12-13;11-10-7-3-5-8-4-1-2-6-9(8)10/h13H,2-12H2,1H3;1-7,11H
InChIKeyDRUKKSZZJAZIDK-UHFFFAOYSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

heptane;phenanthrene
CID 157482146
benzyl(tributyl)azanium;naphthalene-1-thiol
CID 173340205
decane-1-thiol
CID 8917
octadecane-1-thiol;octane-1-thiol
CID 158706451
decane-1-thiol;undecane-1-thiol
CID 174806736
1-tetradecylnaphthalene
CID 14402128
1-tetracosan-9-ylnaphthalene
CID 175897855
1-hexadecan-6-ylnaphthalene
CID 14029925
benzo[de]isoquinoline-1,3-dione;pentane-1-thiol
CID 175340648
cobalt;dodecane-1-thiol
CID 158588427
bis(octadecane-1-thiol);zinc
CID 87094547
bis(dodecane-1-thiol);zinc
CID 87094417

Frequently Asked Questions

What is the IUPAC name of dodecane-1-thiol;naphthalene-1-thiol?
The IUPAC name of dodecane-1-thiol;naphthalene-1-thiol (CID 141238659) is dodecane-1-thiol;naphthalene-1-thiol.
What is the SMILES notation for dodecane-1-thiol;naphthalene-1-thiol?
The canonical SMILES for dodecane-1-thiol;naphthalene-1-thiol is CCCCCCCCCCCCS.Sc1cccc2ccccc12.
What is the InChIKey of dodecane-1-thiol;naphthalene-1-thiol?
The InChIKey is DRUKKSZZJAZIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S.C10H8S/c1-2-3-4-5-6-7-8-9-10-11-12-13;11-10-7-3-5-8-4-1-2-6-9(8)10/h13H,2-12H2,1H3;1-7,11H.
What are the key properties of dodecane-1-thiol;naphthalene-1-thiol?
dodecane-1-thiol;naphthalene-1-thiol has a molecular weight of 362.65 g/mol, XLogP of 7.97, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1-thiol;naphthalene-1-thiol is sourced from PubChem (CID 141238659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).