4-heptylsulfanyloctane-4-thiol

C15H32S2 — CID 173460419

IUPAC4-heptylsulfanyloctane-4-thiol
SMILESCCCCCCCSC(S)(CCC)CCCC
InChIInChI=1S/C15H32S2/c1-4-7-9-10-11-14-17-15(16,12-6-3)13-8-5-2/h16H,4-14H2,1-3H3
InChIKeyCSDCYWDITALZGG-UHFFFAOYSA-N
MW276.55 g/mol
LogP6.31
Rot. Bonds12

About 4-heptylsulfanyloctane-4-thiol

4-heptylsulfanyloctane-4-thiol (PubChem CID 173460419) has the molecular formula C15H32S2 and a molecular weight of 276.55 g/mol. Its IUPAC name is 4-heptylsulfanyloctane-4-thiol.

Molecular Properties

Compound Name4-heptylsulfanyloctane-4-thiol
PubChem CID173460419
Molecular FormulaC15H32S2
Molecular Weight276.55 g/mol
Exact Mass276.19
IUPAC Name4-heptylsulfanyloctane-4-thiol
SMILESCCCCCCCSC(S)(CCC)CCCC
InChIInChI=1S/C15H32S2/c1-4-7-9-10-11-14-17-15(16,12-6-3)13-8-5-2/h16H,4-14H2,1-3H3
InChIKeyCSDCYWDITALZGG-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.55
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane
CID 159426871
1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane
CID 90746294
1-tert-butylsulfanylhexane
CID 12957071
1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 159090014
tetradecane-6,6-dithiol
CID 54417735
hexacosane-11,11-dithiol
CID 91479109
17-hexadecyltritriacontan-17-ylazanium iodide
CID 170692960
undecane-6,6-dithiol
CID 154290055
10,10-dibutylicosane
CID 151498539
6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane
CID 154151409
9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane
CID 154104179
5-butyl-5-methylpentadecane
CID 174700907

Frequently Asked Questions

What is the IUPAC name of 4-heptylsulfanyloctane-4-thiol?
The IUPAC name of 4-heptylsulfanyloctane-4-thiol (CID 173460419) is 4-heptylsulfanyloctane-4-thiol.
What is the SMILES notation for 4-heptylsulfanyloctane-4-thiol?
The canonical SMILES for 4-heptylsulfanyloctane-4-thiol is CCCCCCCSC(S)(CCC)CCCC.
What is the InChIKey of 4-heptylsulfanyloctane-4-thiol?
The InChIKey is CSDCYWDITALZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32S2/c1-4-7-9-10-11-14-17-15(16,12-6-3)13-8-5-2/h16H,4-14H2,1-3H3.
What are the key properties of 4-heptylsulfanyloctane-4-thiol?
4-heptylsulfanyloctane-4-thiol has a molecular weight of 276.55 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptylsulfanyloctane-4-thiol is sourced from PubChem (CID 173460419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).