(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol

C22H30N2O3S+2 — CID 7481987

IUPAC(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol
SMILESS[C@@H](COCc1ccccc1)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H28N2O3S/c28-20(16-25-15-18-4-2-1-3-5-18)14-24-10-8-23(9-11-24)13-19-6-7-21-22(12-19)27-17-26-21/h1-7,12,20,28H,8-11,13-17H2/p+2/t20-/m1/s1
InChIKeyCTCIGFHMLGKYCR-HXUWFJFHSA-P
MW402.56 g/mol
LogP0.21
Rot. Bonds8

About (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol (PubChem CID 7481987) has the molecular formula C22H30N2O3S+2 and a molecular weight of 402.56 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol.

Molecular Properties

Compound Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol
PubChem CID7481987
Molecular FormulaC22H30N2O3S+2
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol
SMILESS[C@@H](COCc1ccccc1)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H28N2O3S/c28-20(16-25-15-18-4-2-1-3-5-18)14-24-10-8-23(9-11-24)13-19-6-7-21-22(12-19)27-17-26-21/h1-7,12,20,28H,8-11,13-17H2/p+2/t20-/m1/s1
InChIKeyCTCIGFHMLGKYCR-HXUWFJFHSA-P
XLogP0.21
TPSA36.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
CID 7445406
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046953
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 4753659
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4745966
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386872
(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol
CID 7221638
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol
CID 2381540
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058832
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 6988938
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,2-diphenylethanone
CID 7123043
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,2-diphenylethanone
CID 7123044
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 6960334

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol?
The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol (CID 7481987) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol.
What is the SMILES notation for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol?
The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol is S[C@@H](COCc1ccccc1)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol?
The InChIKey is CTCIGFHMLGKYCR-HXUWFJFHSA-P. The full InChI is InChI=1S/C22H28N2O3S/c28-20(16-25-15-18-4-2-1-3-5-18)14-24-10-8-23(9-11-24)13-19-6-7-21-22(12-19)27-17-26-21/h1-7,12,20,28H,8-11,13-17H2/p+2/t20-/m1/s1.
What are the key properties of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol?
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol has a molecular weight of 402.56 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol is sourced from PubChem (CID 7481987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).