(2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane

C8H22N2OS2 — CID 160904644

IUPAC(2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane
SMILESC[C@@H](CO)NC[C@H]1CCNC1.S.S
InChIInChI=1S/C8H18N2O.2H2S/c1-7(6-11)10-5-8-2-3-9-4-8;;/h7-11H,2-6H2,1H3;2*1H2/t7-,8-;;/m0../s1
InChIKeySPYYQGMWQAGMSN-FOMWZSOGSA-N
MW226.41 g/mol
LogP-0.21
Rot. Bonds4

About (2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane

(2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane (PubChem CID 160904644) has the molecular formula C8H22N2OS2 and a molecular weight of 226.41 g/mol. Its IUPAC name is (2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane.

Molecular Properties

Compound Name(2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane
PubChem CID160904644
Molecular FormulaC8H22N2OS2
Molecular Weight226.41 g/mol
Exact Mass226.12
IUPAC Name(2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane
SMILESC[C@@H](CO)NC[C@H]1CCNC1.S.S
InChIInChI=1S/C8H18N2O.2H2S/c1-7(6-11)10-5-8-2-3-9-4-8;;/h7-11H,2-6H2,1H3;2*1H2/t7-,8-;;/m0../s1
InChIKeySPYYQGMWQAGMSN-FOMWZSOGSA-N
XLogP-0.21
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane?
The IUPAC name of (2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane (CID 160904644) is (2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane.
What is the SMILES notation for (2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane?
The canonical SMILES for (2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane is C[C@@H](CO)NC[C@H]1CCNC1.S.S.
What is the InChIKey of (2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane?
The InChIKey is SPYYQGMWQAGMSN-FOMWZSOGSA-N. The full InChI is InChI=1S/C8H18N2O.2H2S/c1-7(6-11)10-5-8-2-3-9-4-8;;/h7-11H,2-6H2,1H3;2*1H2/t7-,8-;;/m0../s1.
What are the key properties of (2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane?
(2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane has a molecular weight of 226.41 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane is sourced from PubChem (CID 160904644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).