heptane-4,4-dithiol

C7H16S2 — CID 154237484

IUPACheptane-4,4-dithiol
SMILESCCCC(S)(S)CCC
InChIInChI=1S/C7H16S2/c1-3-5-7(8,9)6-4-2/h8-9H,3-6H2,1-2H3
InChIKeyCCUOVGPOGBWHAJ-UHFFFAOYSA-N
MW164.34 g/mol
LogP3.14
Rot. Bonds4

About heptane-4,4-dithiol

heptane-4,4-dithiol (PubChem CID 154237484) has the molecular formula C7H16S2 and a molecular weight of 164.34 g/mol. Its IUPAC name is heptane-4,4-dithiol.

Molecular Properties

Compound Nameheptane-4,4-dithiol
PubChem CID154237484
Molecular FormulaC7H16S2
Molecular Weight164.34 g/mol
Exact Mass164.07
IUPAC Nameheptane-4,4-dithiol
SMILESCCCC(S)(S)CCC
InChIInChI=1S/C7H16S2/c1-3-5-7(8,9)6-4-2/h8-9H,3-6H2,1-2H3
InChIKeyCCUOVGPOGBWHAJ-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

undecane-6,6-dithiol
CID 154290055
3,3-bis(sulfanyl)hexanal
CID 87637849
tetradecane-6,6-dithiol
CID 54417735
hexacosane-11,11-dithiol
CID 91479109
1,1-bis(sulfanyl)pentane-1,2,2-triol
CID 89422410
4,4-dimethylheptane-3-thiol
CID 174721074
1-amino-1-dimethylsilylbutane-1-thiol
CID 130705425
5,5-dimethyloctane-4-thiol
CID 175152485
bis(2,2-dimethylpentane);methane
CID 159859974
1-(dimethylamino)-1-dimethylsilylbutane-1-thiol
CID 173239413
2-amino-2-sulfanylpentanoate
CID 20849030
1-cyclohexylbutane-1,1-dithiol
CID 175490889

Frequently Asked Questions

What is the IUPAC name of heptane-4,4-dithiol?
The IUPAC name of heptane-4,4-dithiol (CID 154237484) is heptane-4,4-dithiol.
What is the SMILES notation for heptane-4,4-dithiol?
The canonical SMILES for heptane-4,4-dithiol is CCCC(S)(S)CCC.
What is the InChIKey of heptane-4,4-dithiol?
The InChIKey is CCUOVGPOGBWHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S2/c1-3-5-7(8,9)6-4-2/h8-9H,3-6H2,1-2H3.
What are the key properties of heptane-4,4-dithiol?
heptane-4,4-dithiol has a molecular weight of 164.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-4,4-dithiol is sourced from PubChem (CID 154237484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).