7-aminoheptane-1,3-dithiol

C7H17NS2 — CID 167040747

IUPAC7-aminoheptane-1,3-dithiol
SMILESNCCCCC(S)CCS
InChIInChI=1S/C7H17NS2/c8-5-2-1-3-7(10)4-6-9/h7,9-10H,1-6,8H2
InChIKeyLNAXTINJHJNFDP-UHFFFAOYSA-N
MW179.35 g/mol
LogP1.73
Rot. Bonds6

About 7-aminoheptane-1,3-dithiol

7-aminoheptane-1,3-dithiol (PubChem CID 167040747) has the molecular formula C7H17NS2 and a molecular weight of 179.35 g/mol. Its IUPAC name is 7-aminoheptane-1,3-dithiol.

Molecular Properties

Compound Name7-aminoheptane-1,3-dithiol
PubChem CID167040747
Molecular FormulaC7H17NS2
Molecular Weight179.35 g/mol
Exact Mass179.08
IUPAC Name7-aminoheptane-1,3-dithiol
SMILESNCCCCC(S)CCS
InChIInChI=1S/C7H17NS2/c8-5-2-1-3-7(10)4-6-9/h7,9-10H,1-6,8H2
InChIKeyLNAXTINJHJNFDP-UHFFFAOYSA-N
XLogP1.73
TPSA26.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.35
LogP ≤ 51.73
H-Bond Donors ≤ 53
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

pentane-1,3,5-trithiol
CID 19807040
1-aminooctacosane-10-thiol
CID 123711859
1-aminoundecane-6-thiol
CID 175712027
5-aminopentane-1,2-dithiol
CID 166165559
undecane-1,4,8,11-tetrathiol
CID 57041789
33-aminotritriacontane-1-thiol
CID 87682293
6-aminohexane-1-thiol
CID 12841471
tetratriacontane-1,17-dithiol
CID 57207387
6-aminohexane-1-thiol;hydrochloride
CID 22274759
pentacosane-1,13,25-triamine
CID 174653759
sodium;6,8-bis(sulfanyl)octanamide;ethanesulfonic acid;hydride
CID 173094909
bis(3-aminopropane-1-thiol);hydrate
CID 18625286

Frequently Asked Questions

What is the IUPAC name of 7-aminoheptane-1,3-dithiol?
The IUPAC name of 7-aminoheptane-1,3-dithiol (CID 167040747) is 7-aminoheptane-1,3-dithiol.
What is the SMILES notation for 7-aminoheptane-1,3-dithiol?
The canonical SMILES for 7-aminoheptane-1,3-dithiol is NCCCCC(S)CCS.
What is the InChIKey of 7-aminoheptane-1,3-dithiol?
The InChIKey is LNAXTINJHJNFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NS2/c8-5-2-1-3-7(10)4-6-9/h7,9-10H,1-6,8H2.
What are the key properties of 7-aminoheptane-1,3-dithiol?
7-aminoheptane-1,3-dithiol has a molecular weight of 179.35 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminoheptane-1,3-dithiol is sourced from PubChem (CID 167040747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).