(3R,4R)-4-butoxythiolane-3-thiol

C8H16OS2 — CID 90213486

IUPAC(3R,4R)-4-butoxythiolane-3-thiol
SMILESCCCCO[C@@H]1CSC[C@@H]1S
InChIInChI=1S/C8H16OS2/c1-2-3-4-9-7-5-11-6-8(7)10/h7-8,10H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyKYEOQJSWDGWFTD-SFYZADRCSA-N
MW192.35 g/mol
LogP2.22
Rot. Bonds4

About (3R,4R)-4-butoxythiolane-3-thiol

(3R,4R)-4-butoxythiolane-3-thiol (PubChem CID 90213486) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is (3R,4R)-4-butoxythiolane-3-thiol.

Molecular Properties

Compound Name(3R,4R)-4-butoxythiolane-3-thiol
PubChem CID90213486
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name(3R,4R)-4-butoxythiolane-3-thiol
SMILESCCCCO[C@@H]1CSC[C@@H]1S
InChIInChI=1S/C8H16OS2/c1-2-3-4-9-7-5-11-6-8(7)10/h7-8,10H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyKYEOQJSWDGWFTD-SFYZADRCSA-N
XLogP2.22
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-butoxythiolane-3-thiol?
The IUPAC name of (3R,4R)-4-butoxythiolane-3-thiol (CID 90213486) is (3R,4R)-4-butoxythiolane-3-thiol.
What is the SMILES notation for (3R,4R)-4-butoxythiolane-3-thiol?
The canonical SMILES for (3R,4R)-4-butoxythiolane-3-thiol is CCCCO[C@@H]1CSC[C@@H]1S.
What is the InChIKey of (3R,4R)-4-butoxythiolane-3-thiol?
The InChIKey is KYEOQJSWDGWFTD-SFYZADRCSA-N. The full InChI is InChI=1S/C8H16OS2/c1-2-3-4-9-7-5-11-6-8(7)10/h7-8,10H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of (3R,4R)-4-butoxythiolane-3-thiol?
(3R,4R)-4-butoxythiolane-3-thiol has a molecular weight of 192.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-butoxythiolane-3-thiol is sourced from PubChem (CID 90213486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).