3-[bis(3-sulfanylpropyl)amino]propan-1-ol

C9H21NOS2 — CID 87063697

IUPAC3-[bis(3-sulfanylpropyl)amino]propan-1-ol
SMILESOCCCN(CCCS)CCCS
InChIInChI=1S/C9H21NOS2/c11-7-1-4-10(5-2-8-12)6-3-9-13/h11-13H,1-9H2
InChIKeyBHKLKWLYRGXUPK-UHFFFAOYSA-N
MW223.41 g/mol
LogP1.31
Rot. Bonds9

About 3-[bis(3-sulfanylpropyl)amino]propan-1-ol

3-[bis(3-sulfanylpropyl)amino]propan-1-ol (PubChem CID 87063697) has the molecular formula C9H21NOS2 and a molecular weight of 223.41 g/mol. Its IUPAC name is 3-[bis(3-sulfanylpropyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[bis(3-sulfanylpropyl)amino]propan-1-ol
PubChem CID87063697
Molecular FormulaC9H21NOS2
Molecular Weight223.41 g/mol
Exact Mass223.11
IUPAC Name3-[bis(3-sulfanylpropyl)amino]propan-1-ol
SMILESOCCCN(CCCS)CCCS
InChIInChI=1S/C9H21NOS2/c11-7-1-4-10(5-2-8-12)6-3-9-13/h11-13H,1-9H2
InChIKeyBHKLKWLYRGXUPK-UHFFFAOYSA-N
XLogP1.31
TPSA23.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.41
LogP ≤ 51.31
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

3-[3-[bis[3-[bis(3-hydroxypropyl)amino]propyl]amino]propyl-(3-hydroxypropyl)amino]propan-1-ol
CID 176699936
3-[2-hydroxyethyl(3-hydroxypropyl)amino]propan-1-ol;methane
CID 158407678
3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid
CID 87147461
3-(dipropylamino)propane-1-thiol
CID 19031572
3-(dimethylamino)propan-1-ol;ethane
CID 142056104
9-sulfanylnonan-1-ol
CID 46201499
2-[bis[3-[bis(2-hydroxyethyl)amino]propyl]amino]ethanol
CID 167139785
35-sulfanylpentatriacontan-1-ol
CID 87682399
25-sulfanylpentacosan-1-ol
CID 87683418
3-[3-hydroxypropyl(icosyl)amino]propan-1-ol
CID 87327688
3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol
CID 153171958
1-amino-3-[2-hydroxyethyl(3-sulfanylpropyl)amino]propan-2-ol
CID 88529498

Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-sulfanylpropyl)amino]propan-1-ol?
The IUPAC name of 3-[bis(3-sulfanylpropyl)amino]propan-1-ol (CID 87063697) is 3-[bis(3-sulfanylpropyl)amino]propan-1-ol.
What is the SMILES notation for 3-[bis(3-sulfanylpropyl)amino]propan-1-ol?
The canonical SMILES for 3-[bis(3-sulfanylpropyl)amino]propan-1-ol is OCCCN(CCCS)CCCS.
What is the InChIKey of 3-[bis(3-sulfanylpropyl)amino]propan-1-ol?
The InChIKey is BHKLKWLYRGXUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NOS2/c11-7-1-4-10(5-2-8-12)6-3-9-13/h11-13H,1-9H2.
What are the key properties of 3-[bis(3-sulfanylpropyl)amino]propan-1-ol?
3-[bis(3-sulfanylpropyl)amino]propan-1-ol has a molecular weight of 223.41 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-sulfanylpropyl)amino]propan-1-ol is sourced from PubChem (CID 87063697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).