(6R)-6-butylpentathiepane

C6H12S5 — CID 7244669

IUPAC(6R)-6-butylpentathiepane
SMILESCCCC[C@@H]1CSSSSS1
InChIInChI=1S/C6H12S5/c1-2-3-4-6-5-7-9-11-10-8-6/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyVRGWKWKPGVUQHN-ZCFIWIBFSA-N
MW244.50 g/mol
LogP4.88
Rot. Bonds3

About (6R)-6-butylpentathiepane

(6R)-6-butylpentathiepane (PubChem CID 7244669) has the molecular formula C6H12S5 and a molecular weight of 244.50 g/mol. Its IUPAC name is (6R)-6-butylpentathiepane.

Molecular Properties

Compound Name(6R)-6-butylpentathiepane
PubChem CID7244669
Molecular FormulaC6H12S5
Molecular Weight244.50 g/mol
Exact Mass243.95
IUPAC Name(6R)-6-butylpentathiepane
SMILESCCCC[C@@H]1CSSSSS1
InChIInChI=1S/C6H12S5/c1-2-3-4-6-5-7-9-11-10-8-6/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyVRGWKWKPGVUQHN-ZCFIWIBFSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butylthietane
CID 102085907
4-pentyl-1,3-dithiolane
CID 174302072
5-butylthiolan-3-amine
CID 144998009
3-dodecyldithiolane
CID 89268246
2-butyl-2,3-dihydrothiophene
CID 57171816
7-tert-butylhexathiocane
CID 168756585
2,5-dibutyl-1,4-oxathiane
CID 19349494
4-butylthiolan-3-ol
CID 83190040
3-methyl-5-pentyldithiolane
CID 163183959
trans-(1R,2S)-1-butyl-2-methylcyclopropane
CID 102002542
cis-(1S,2S)-1-butyl-2-methylcyclopropane
CID 15579941
1-butyl-2-[8-(2-butylcyclopropyl)octyl]cyclopropane
CID 23590146

Frequently Asked Questions

What is the IUPAC name of (6R)-6-butylpentathiepane?
The IUPAC name of (6R)-6-butylpentathiepane (CID 7244669) is (6R)-6-butylpentathiepane.
What is the SMILES notation for (6R)-6-butylpentathiepane?
The canonical SMILES for (6R)-6-butylpentathiepane is CCCC[C@@H]1CSSSSS1.
What is the InChIKey of (6R)-6-butylpentathiepane?
The InChIKey is VRGWKWKPGVUQHN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H12S5/c1-2-3-4-6-5-7-9-11-10-8-6/h6H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of (6R)-6-butylpentathiepane?
(6R)-6-butylpentathiepane has a molecular weight of 244.50 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-butylpentathiepane is sourced from PubChem (CID 7244669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).