1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol

C8H16BrNOS — CID 112561351

IUPAC1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol
SMILESOC(CBr)CN1CCCSCC1
InChIInChI=1S/C8H16BrNOS/c9-6-8(11)7-10-2-1-4-12-5-3-10/h8,11H,1-7H2
InChIKeyFXMKLEBBRCPMKG-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.18
Rot. Bonds3

About 1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol

1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol (PubChem CID 112561351) has the molecular formula C8H16BrNOS and a molecular weight of 254.19 g/mol. Its IUPAC name is 1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol
PubChem CID112561351
Molecular FormulaC8H16BrNOS
Molecular Weight254.19 g/mol
Exact Mass253.01
IUPAC Name1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol
SMILESOC(CBr)CN1CCCSCC1
InChIInChI=1S/C8H16BrNOS/c9-6-8(11)7-10-2-1-4-12-5-3-10/h8,11H,1-7H2
InChIKeyFXMKLEBBRCPMKG-UHFFFAOYSA-N
XLogP1.18
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 61419499
1-propan-2-yloxy-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 63987410
(2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 97245429
1,3-dipyrrolidin-1-ylpropan-2-ol
CID 57126359
1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
CID 112561492
1-bromo-3-[4-(dimethylamino)piperidin-1-yl]propan-2-ol
CID 112561270
3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol
CID 66453476
3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine
CID 65233118
1-bromo-3-(3-fluoropiperidin-1-yl)propan-2-ol
CID 164659374
1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol
CID 112561820
2-hydroxy-3-thiomorpholin-4-ylpropanoic acid
CID 130593607
1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 112561188

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol?
The IUPAC name of 1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol (CID 112561351) is 1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol?
The canonical SMILES for 1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol is OC(CBr)CN1CCCSCC1.
What is the InChIKey of 1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol?
The InChIKey is FXMKLEBBRCPMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNOS/c9-6-8(11)7-10-2-1-4-12-5-3-10/h8,11H,1-7H2.
What are the key properties of 1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol?
1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol has a molecular weight of 254.19 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol is sourced from PubChem (CID 112561351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).