2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol

C9H22N2O2S2 — CID 13051962

IUPAC2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol
SMILESNC(CO)CCSCSCCC(N)CO
InChIInChI=1S/C9H22N2O2S2/c10-8(5-12)1-3-14-7-15-4-2-9(11)6-13/h8-9,12-13H,1-7,10-11H2
InChIKeyXDJJACXWLTTZKZ-UHFFFAOYSA-N
MW254.42 g/mol
LogP-0.17
Rot. Bonds10

About 2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol

2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol (PubChem CID 13051962) has the molecular formula C9H22N2O2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol
PubChem CID13051962
Molecular FormulaC9H22N2O2S2
Molecular Weight254.42 g/mol
Exact Mass254.11
IUPAC Name2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol
SMILESNC(CO)CCSCSCCC(N)CO
InChIInChI=1S/C9H22N2O2S2/c10-8(5-12)1-3-14-7-15-4-2-9(11)6-13/h8-9,12-13H,1-7,10-11H2
InChIKeyXDJJACXWLTTZKZ-UHFFFAOYSA-N
XLogP-0.17
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Propanol, 3,3'-dithiobis(2-amino-
CID 120701
S-propylamine-L-cysteine
CID 23644529
3,3'-(Methylenedisulfanediyl)bis(2-aminopropan-1-ol)
CID 3052358
3,3'-(Butane-1,4-diyldisulfanediyl)bis(2-aminopropan-1-ol)
CID 3052359
3,3'-(Hexane-1,6-diyldisulfanediyl)bis(2-aminopropan-1-ol)
CID 3052360
4,4'-(Hexane-1,6-diyldisulfanediyl)bis(2-aminobutan-1-ol)
CID 3052363
Bis[(r)-2-amino-3-hydroxy-propyl] disulfide
CID 92254753
2-Amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol
CID 13051961
2-Amino-4-[2-(3-amino-4-hydroxybutyl)sulfanylethylsulfanyl]butan-1-ol
CID 13051963
2-Amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol
CID 13051965
2-Amino-4-[4-(3-amino-4-hydroxybutyl)sulfanylbutylsulfanyl]butan-1-ol
CID 21320403
3-Amino-4-(2-amino-4-hydroxybutyl)sulfanylbutan-1-ol
CID 88242393

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol?
The IUPAC name of 2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol (CID 13051962) is 2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol.
What is the SMILES notation for 2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol?
The canonical SMILES for 2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol is NC(CO)CCSCSCCC(N)CO.
What is the InChIKey of 2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol?
The InChIKey is XDJJACXWLTTZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O2S2/c10-8(5-12)1-3-14-7-15-4-2-9(11)6-13/h8-9,12-13H,1-7,10-11H2.
What are the key properties of 2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol?
2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol has a molecular weight of 254.42 g/mol, XLogP of -0.17, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol is sourced from PubChem (CID 13051962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).