(4S)-3,3,4-trimethyldithiolane

C6H12S2 — CID 178050090

IUPAC(4S)-3,3,4-trimethyldithiolane
SMILESC[C@H]1CSSC1(C)C
InChIInChI=1S/C6H12S2/c1-5-4-7-8-6(5,2)3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeySIGKZKBLJOTLSA-YFKPBYRVSA-N
MW148.30 g/mol
LogP2.80
Rot. Bonds

About (4S)-3,3,4-trimethyldithiolane

(4S)-3,3,4-trimethyldithiolane (PubChem CID 178050090) has the molecular formula C6H12S2 and a molecular weight of 148.30 g/mol. Its IUPAC name is (4S)-3,3,4-trimethyldithiolane.

Molecular Properties

Compound Name(4S)-3,3,4-trimethyldithiolane
PubChem CID178050090
Molecular FormulaC6H12S2
Molecular Weight148.30 g/mol
Exact Mass148.04
IUPAC Name(4S)-3,3,4-trimethyldithiolane
SMILESC[C@H]1CSSC1(C)C
InChIInChI=1S/C6H12S2/c1-5-4-7-8-6(5,2)3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeySIGKZKBLJOTLSA-YFKPBYRVSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,3,4-trimethyldithiolane?
The IUPAC name of (4S)-3,3,4-trimethyldithiolane (CID 178050090) is (4S)-3,3,4-trimethyldithiolane.
What is the SMILES notation for (4S)-3,3,4-trimethyldithiolane?
The canonical SMILES for (4S)-3,3,4-trimethyldithiolane is C[C@H]1CSSC1(C)C.
What is the InChIKey of (4S)-3,3,4-trimethyldithiolane?
The InChIKey is SIGKZKBLJOTLSA-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12S2/c1-5-4-7-8-6(5,2)3/h5H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of (4S)-3,3,4-trimethyldithiolane?
(4S)-3,3,4-trimethyldithiolane has a molecular weight of 148.30 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3,4-trimethyldithiolane is sourced from PubChem (CID 178050090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).