(1R,5S)-5-methyl-1,4-thiazepane 1-oxide

C6H13NOS — CID 97031539

IUPAC(1R,5S)-5-methyl-1,4-thiazepane 1-oxide
SMILESC[C@H]1CC[S@@](=O)CCN1
InChIInChI=1S/C6H13NOS/c1-6-2-4-9(8)5-3-7-6/h6-7H,2-5H2,1H3/t6-,9+/m0/s1
InChIKeyQPIBDXWIHXCSIZ-IMTBSYHQSA-N
MW147.24 g/mol
LogP0.12
Rot. Bonds

About (1R,5S)-5-methyl-1,4-thiazepane 1-oxide

(1R,5S)-5-methyl-1,4-thiazepane 1-oxide (PubChem CID 97031539) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is (1R,5S)-5-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name(1R,5S)-5-methyl-1,4-thiazepane 1-oxide
PubChem CID97031539
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name(1R,5S)-5-methyl-1,4-thiazepane 1-oxide
SMILESC[C@H]1CC[S@@](=O)CCN1
InChIInChI=1S/C6H13NOS/c1-6-2-4-9(8)5-3-7-6/h6-7H,2-5H2,1H3/t6-,9+/m0/s1
InChIKeyQPIBDXWIHXCSIZ-IMTBSYHQSA-N
XLogP0.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2-methylpyrrolidin-3-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 79388557
formic acid;(2R)-2-methylpyrrolidine
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2-methylpyrrolidine
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2-methylpyrrolidine
CID 142041388
3-methyl-N-(1-oxothian-4-yl)pyrrolidine-2-carboxamide
CID 102780062
3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide
CID 104754927
ethane;N-methyl-1-oxothian-4-amine
CID 144580685
2-methylpiperidine
CID 7974
(1R,6R)-6-methyl-1,4-thiazepane 1-oxide
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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of (1R,5S)-5-methyl-1,4-thiazepane 1-oxide (CID 97031539) is (1R,5S)-5-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for (1R,5S)-5-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for (1R,5S)-5-methyl-1,4-thiazepane 1-oxide is C[C@H]1CC[S@@](=O)CCN1.
What is the InChIKey of (1R,5S)-5-methyl-1,4-thiazepane 1-oxide?
The InChIKey is QPIBDXWIHXCSIZ-IMTBSYHQSA-N. The full InChI is InChI=1S/C6H13NOS/c1-6-2-4-9(8)5-3-7-6/h6-7H,2-5H2,1H3/t6-,9+/m0/s1.
What are the key properties of (1R,5S)-5-methyl-1,4-thiazepane 1-oxide?
(1R,5S)-5-methyl-1,4-thiazepane 1-oxide has a molecular weight of 147.24 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 97031539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).