(3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol

C9H18N2OS — CID 122236789

IUPAC(3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol
SMILESO[C@@H]1CNC[C@H]1N1CCCSCC1
InChIInChI=1S/C9H18N2OS/c12-9-7-10-6-8(9)11-2-1-4-13-5-3-11/h8-10,12H,1-7H2/t8-,9-/m1/s1
InChIKeyKEBYHHCYXADYJS-RKDXNWHRSA-N
MW202.32 g/mol
LogP-0.24
Rot. Bonds1

About (3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol

(3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol (PubChem CID 122236789) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is (3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol
PubChem CID122236789
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name(3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol
SMILESO[C@@H]1CNC[C@H]1N1CCCSCC1
InChIInChI=1S/C9H18N2OS/c12-9-7-10-6-8(9)11-2-1-4-13-5-3-11/h8-10,12H,1-7H2/t8-,9-/m1/s1
InChIKeyKEBYHHCYXADYJS-RKDXNWHRSA-N
XLogP-0.24
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 95118007
4-piperazin-1-ylpyrrolidin-3-ol
CID 63701856
4-[4-(dimethylamino)piperidin-1-yl]pyrrolidin-3-ol
CID 63702628
(3R,4R)-4-(1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol
CID 122236780
4-(3-methylpiperidin-1-yl)pyrrolidin-3-ol
CID 63703939
4-(4-ethylpiperazin-1-yl)pyrrolidin-3-ol
CID 63704462
4-(4-hydroxypyrrolidin-3-yl)-1,4-diazepan-2-one
CID 65360905
4-[4-(2-methylpropyl)piperazin-1-yl]pyrrolidin-3-ol
CID 63705001
4-(4-ethyl-4-methylpiperidin-1-yl)pyrrolidin-3-ol
CID 63702374
(3R,4R)-4-[(3R)-3-aminopyrrolidin-1-yl]pyrrolidin-3-ol
CID 130905202
4-(3,5-dimethylpiperidin-1-yl)pyrrolidin-3-ol
CID 63703405
ethane;4-thiomorpholin-4-ylpiperidin-3-amine
CID 144642150

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol (CID 122236789) is (3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol is O[C@@H]1CNC[C@H]1N1CCCSCC1.
What is the InChIKey of (3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol?
The InChIKey is KEBYHHCYXADYJS-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H18N2OS/c12-9-7-10-6-8(9)11-2-1-4-13-5-3-11/h8-10,12H,1-7H2/t8-,9-/m1/s1.
What are the key properties of (3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol?
(3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol has a molecular weight of 202.32 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(1,4-thiazepan-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 122236789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).