1-(thietan-3-ylsulfanyl)heptane-4-thiol

C10H20S3 — CID 141069532

IUPAC1-(thietan-3-ylsulfanyl)heptane-4-thiol
SMILESCCCC(S)CCCSC1CSC1
InChIInChI=1S/C10H20S3/c1-2-4-9(11)5-3-6-13-10-7-12-8-10/h9-11H,2-8H2,1H3
InChIKeyIBSMFQOVTSNZNW-UHFFFAOYSA-N
MW236.47 g/mol
LogP3.71
Rot. Bonds7

About 1-(thietan-3-ylsulfanyl)heptane-4-thiol

1-(thietan-3-ylsulfanyl)heptane-4-thiol (PubChem CID 141069532) has the molecular formula C10H20S3 and a molecular weight of 236.47 g/mol. Its IUPAC name is 1-(thietan-3-ylsulfanyl)heptane-4-thiol.

Molecular Properties

Compound Name1-(thietan-3-ylsulfanyl)heptane-4-thiol
PubChem CID141069532
Molecular FormulaC10H20S3
Molecular Weight236.47 g/mol
Exact Mass236.07
IUPAC Name1-(thietan-3-ylsulfanyl)heptane-4-thiol
SMILESCCCC(S)CCCSC1CSC1
InChIInChI=1S/C10H20S3/c1-2-4-9(11)5-3-6-13-10-7-12-8-10/h9-11H,2-8H2,1H3
InChIKeyIBSMFQOVTSNZNW-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4-thiol
CID 12627260
nonane-2,6-dithiol
CID 20551714
dodecane-6-thiol
CID 18757094
hexadecane-7-thiol;1-pentylsulfanyldecane
CID 175476465
sulfanyl-tris(thietan-3-ylsulfanyl)phosphanium
CID 87267405
1-(propylamino)hexane-3-thiol
CID 142660099
1-(18F)fluoropentane-2-thiol
CID 11701036
butylsulfanylcycloheptane
CID 14970942
hexylsulfanylcyclopentane
CID 534970
(6S)-3-methylnonane-3,6-dithiol
CID 139372647
(3S)-3-sulfanylheptan-1-ol
CID 86617942
nonylsulfanylcyclohexane
CID 14783593

Frequently Asked Questions

What is the IUPAC name of 1-(thietan-3-ylsulfanyl)heptane-4-thiol?
The IUPAC name of 1-(thietan-3-ylsulfanyl)heptane-4-thiol (CID 141069532) is 1-(thietan-3-ylsulfanyl)heptane-4-thiol.
What is the SMILES notation for 1-(thietan-3-ylsulfanyl)heptane-4-thiol?
The canonical SMILES for 1-(thietan-3-ylsulfanyl)heptane-4-thiol is CCCC(S)CCCSC1CSC1.
What is the InChIKey of 1-(thietan-3-ylsulfanyl)heptane-4-thiol?
The InChIKey is IBSMFQOVTSNZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S3/c1-2-4-9(11)5-3-6-13-10-7-12-8-10/h9-11H,2-8H2,1H3.
What are the key properties of 1-(thietan-3-ylsulfanyl)heptane-4-thiol?
1-(thietan-3-ylsulfanyl)heptane-4-thiol has a molecular weight of 236.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thietan-3-ylsulfanyl)heptane-4-thiol is sourced from PubChem (CID 141069532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).