dodecane-6-thiol

C12H26S — CID 18757094

IUPACdodecane-6-thiol
SMILESCCCCCCC(S)CCCCC
InChIInChI=1S/C12H26S/c1-3-5-7-9-11-12(13)10-8-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeyOZZSBTWSDILSDZ-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.84
Rot. Bonds9

About dodecane-6-thiol

dodecane-6-thiol (PubChem CID 18757094) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is dodecane-6-thiol.

Molecular Properties

Compound Namedodecane-6-thiol
PubChem CID18757094
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Namedodecane-6-thiol
SMILESCCCCCCC(S)CCCCC
InChIInChI=1S/C12H26S/c1-3-5-7-9-11-12(13)10-8-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeyOZZSBTWSDILSDZ-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.84
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

tetratriacontane-1,17-dithiol
CID 57207387
1-aminooctacosane-10-thiol
CID 123711859
1-aminoundecane-6-thiol
CID 175712027
decane-1,2-dithiol
CID 11229528
hexadecane-7-thiol;1-pentylsulfanyldecane
CID 175476465
5-sulfanylhexadecane-1,1-diol
CID 57290183
1-aminotetradecane-2-thiol
CID 151563194
2-aminotridecane-5-thiol
CID 90833565
4-sulfanylpentadecanenitrile
CID 154109703
(9S,10S)-octadecane-9,10-dithiol
CID 98118372
docosane-10,11-dithiol
CID 123269259
hexadecane-6,7-dithiol
CID 91163003

Frequently Asked Questions

What is the IUPAC name of dodecane-6-thiol?
The IUPAC name of dodecane-6-thiol (CID 18757094) is dodecane-6-thiol.
What is the SMILES notation for dodecane-6-thiol?
The canonical SMILES for dodecane-6-thiol is CCCCCCC(S)CCCCC.
What is the InChIKey of dodecane-6-thiol?
The InChIKey is OZZSBTWSDILSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-3-5-7-9-11-12(13)10-8-6-4-2/h12-13H,3-11H2,1-2H3.
What are the key properties of dodecane-6-thiol?
dodecane-6-thiol has a molecular weight of 202.41 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-6-thiol is sourced from PubChem (CID 18757094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).