heptane-1,2,4-trithiol

C7H16S3 — CID 175079470

IUPACheptane-1,2,4-trithiol
SMILESCCCC(S)CC(S)CS
InChIInChI=1S/C7H16S3/c1-2-3-6(9)4-7(10)5-8/h6-10H,2-5H2,1H3
InChIKeyZVBJKTVLPUNBKD-UHFFFAOYSA-N
MW196.41 g/mol
LogP2.70
Rot. Bonds5

About heptane-1,2,4-trithiol

heptane-1,2,4-trithiol (PubChem CID 175079470) has the molecular formula C7H16S3 and a molecular weight of 196.41 g/mol. Its IUPAC name is heptane-1,2,4-trithiol.

Molecular Properties

Compound Nameheptane-1,2,4-trithiol
PubChem CID175079470
Molecular FormulaC7H16S3
Molecular Weight196.41 g/mol
Exact Mass196.04
IUPAC Nameheptane-1,2,4-trithiol
SMILESCCCC(S)CC(S)CS
InChIInChI=1S/C7H16S3/c1-2-3-6(9)4-7(10)5-8/h6-10H,2-5H2,1H3
InChIKeyZVBJKTVLPUNBKD-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.41
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptane-4-thiol
CID 12627260
1-(18F)fluoropentane-2-thiol
CID 11701036
decane-1,2-dithiol
CID 11229528
(4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol
CID 141367685
nonane-2,6-dithiol
CID 20551714
4-fluoro-2-methylheptane-1-thiol
CID 126602572
1-(propylamino)hexane-3-thiol
CID 142660099
1-iodobutane-1-thiol
CID 22402717
2-(dimethylamino)pentane-1-thiol
CID 116908743
4-(methylamino)butane-1,2-dithiol
CID 89300399
(6S)-3-methylnonane-3,6-dithiol
CID 139372647
butane;bis(1-sulfanylbutan-1-ol)
CID 88805190

Frequently Asked Questions

What is the IUPAC name of heptane-1,2,4-trithiol?
The IUPAC name of heptane-1,2,4-trithiol (CID 175079470) is heptane-1,2,4-trithiol.
What is the SMILES notation for heptane-1,2,4-trithiol?
The canonical SMILES for heptane-1,2,4-trithiol is CCCC(S)CC(S)CS.
What is the InChIKey of heptane-1,2,4-trithiol?
The InChIKey is ZVBJKTVLPUNBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S3/c1-2-3-6(9)4-7(10)5-8/h6-10H,2-5H2,1H3.
What are the key properties of heptane-1,2,4-trithiol?
heptane-1,2,4-trithiol has a molecular weight of 196.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,2,4-trithiol is sourced from PubChem (CID 175079470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).