2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol

C8H17NO2S — CID 167295550

IUPAC2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1COCCN(S)C1
InChIInChI=1S/C8H17NO2S/c1-8(2,10)7-5-9(12)3-4-11-6-7/h7,10,12H,3-6H2,1-2H3/t7-/m0/s1
InChIKeySULFSEDYLAISEI-ZETCQYMHSA-N
MW191.30 g/mol
LogP0.55
Rot. Bonds1

About 2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol

2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol (PubChem CID 167295550) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol
PubChem CID167295550
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1COCCN(S)C1
InChIInChI=1S/C8H17NO2S/c1-8(2,10)7-5-9(12)3-4-11-6-7/h7,10,12H,3-6H2,1-2H3/t7-/m0/s1
InChIKeySULFSEDYLAISEI-ZETCQYMHSA-N
XLogP0.55
TPSA32.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-hydroxypropan-2-yl)morpholine-4-carboxylate
CID 155289654
(3R)-3-tert-butyl-4-hydroxymorpholine
CID 167169311
2-(oxolan-3-yl)propane-2-thiol
CID 126657698
ethane;2-(1-methylpyrrolidin-3-yl)propan-2-ol
CID 166075678
2-[(3R)-1-tert-butylpyrrolidin-3-yl]propan-2-ol
CID 177116525
2-hydroxy-2-methyl-1-(3-methylmorpholin-4-yl)propan-1-one
CID 103429510
3-methoxy-3-methyl-2-(oxolan-3-yl)butan-2-ol
CID 130488152
3,4-dimethyl-2-(oxolan-3-yl)pentan-2-ol
CID 131113950
7-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine
CID 168880333
ethane;4-methyl-1,4-oxazepan-6-ol
CID 169236342
2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]propan-2-ol
CID 170928468
3-methyl-2-(oxetan-3-yl)butan-2-ol
CID 176651035

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol?
The IUPAC name of 2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol (CID 167295550) is 2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol.
What is the SMILES notation for 2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol?
The canonical SMILES for 2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol is CC(C)(O)[C@@H]1COCCN(S)C1.
What is the InChIKey of 2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol?
The InChIKey is SULFSEDYLAISEI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(2,10)7-5-9(12)3-4-11-6-7/h7,10,12H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of 2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol?
2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol has a molecular weight of 191.30 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-4-sulfanyl-1,4-oxazepan-6-yl]propan-2-ol is sourced from PubChem (CID 167295550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).