heptane-4-thiol

C7H16S — CID 12627260

IUPACheptane-4-thiol
SMILESCCCC(S)CCC
InChIInChI=1S/C7H16S/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyOPLGIZOGDFCNCU-UHFFFAOYSA-N
MW132.27 g/mol
LogP2.88
Rot. Bonds4

About heptane-4-thiol

heptane-4-thiol (PubChem CID 12627260) has the molecular formula C7H16S and a molecular weight of 132.27 g/mol. Its IUPAC name is heptane-4-thiol.

Molecular Properties

Compound Nameheptane-4-thiol
PubChem CID12627260
Molecular FormulaC7H16S
Molecular Weight132.27 g/mol
Exact Mass132.10
IUPAC Nameheptane-4-thiol
SMILESCCCC(S)CCC
InChIInChI=1S/C7H16S/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyOPLGIZOGDFCNCU-UHFFFAOYSA-N
XLogP2.88
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(18F)fluoropentane-2-thiol
CID 11701036
nonane-2,6-dithiol
CID 20551714
1-(propylamino)hexane-3-thiol
CID 142660099
heptane-1,2,4-trithiol
CID 175079470
(6S)-3-methylnonane-3,6-dithiol
CID 139372647
dodecane-6-thiol
CID 18757094
3-sulfanylhexyl acetate
CID 518810
1-iodobutane-1-thiol
CID 22402717
bis(3-sulfanylhexyl) butanedioate
CID 91312446
disodium;bis(heptane-4-thiol);4-(heptan-4-yldisulfanyl)heptane;methane;bromate;bromide;trihydrate
CID 161136750
butane;bis(1-sulfanylbutan-1-ol)
CID 88805190
(3S)-3-sulfanylheptan-1-ol
CID 86617942

Frequently Asked Questions

What is the IUPAC name of heptane-4-thiol?
The IUPAC name of heptane-4-thiol (CID 12627260) is heptane-4-thiol.
What is the SMILES notation for heptane-4-thiol?
The canonical SMILES for heptane-4-thiol is CCCC(S)CCC.
What is the InChIKey of heptane-4-thiol?
The InChIKey is OPLGIZOGDFCNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of heptane-4-thiol?
heptane-4-thiol has a molecular weight of 132.27 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-4-thiol is sourced from PubChem (CID 12627260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).