(4S)-4-methyl-1,2,7-thiadiazepane

C5H12N2S — CID 70308729

IUPAC(4S)-4-methyl-1,2,7-thiadiazepane
SMILESC[C@H]1CCNSNC1
InChIInChI=1S/C5H12N2S/c1-5-2-3-6-8-7-4-5/h5-7H,2-4H2,1H3/t5-/m0/s1
InChIKeyKQLBVOINPRFFIP-YFKPBYRVSA-N
MW132.23 g/mol
LogP0.77
Rot. Bonds

About (4S)-4-methyl-1,2,7-thiadiazepane

(4S)-4-methyl-1,2,7-thiadiazepane (PubChem CID 70308729) has the molecular formula C5H12N2S and a molecular weight of 132.23 g/mol. Its IUPAC name is (4S)-4-methyl-1,2,7-thiadiazepane.

Molecular Properties

Compound Name(4S)-4-methyl-1,2,7-thiadiazepane
PubChem CID70308729
Molecular FormulaC5H12N2S
Molecular Weight132.23 g/mol
Exact Mass132.07
IUPAC Name(4S)-4-methyl-1,2,7-thiadiazepane
SMILESC[C@H]1CCNSNC1
InChIInChI=1S/C5H12N2S/c1-5-2-3-6-8-7-4-5/h5-7H,2-4H2,1H3/t5-/m0/s1
InChIKeyKQLBVOINPRFFIP-YFKPBYRVSA-N
XLogP0.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-1,2,7-thiadiazepane?
The IUPAC name of (4S)-4-methyl-1,2,7-thiadiazepane (CID 70308729) is (4S)-4-methyl-1,2,7-thiadiazepane.
What is the SMILES notation for (4S)-4-methyl-1,2,7-thiadiazepane?
The canonical SMILES for (4S)-4-methyl-1,2,7-thiadiazepane is C[C@H]1CCNSNC1.
What is the InChIKey of (4S)-4-methyl-1,2,7-thiadiazepane?
The InChIKey is KQLBVOINPRFFIP-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H12N2S/c1-5-2-3-6-8-7-4-5/h5-7H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of (4S)-4-methyl-1,2,7-thiadiazepane?
(4S)-4-methyl-1,2,7-thiadiazepane has a molecular weight of 132.23 g/mol, XLogP of 0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-1,2,7-thiadiazepane is sourced from PubChem (CID 70308729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).