[bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol

C3H9NO3S3 — CID 57074589

IUPAC[bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol
SMILESOC(S)N(C(O)S)C(O)S
InChIInChI=1S/C3H9NO3S3/c5-1(8)4(2(6)9)3(7)10/h1-3,5-10H
InChIKeyBXWBTZRFOBRUQU-UHFFFAOYSA-N
MW203.31 g/mol
LogP-1.09
Rot. Bonds3

About [bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol

[bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol (PubChem CID 57074589) has the molecular formula C3H9NO3S3 and a molecular weight of 203.31 g/mol. Its IUPAC name is [bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol.

Molecular Properties

Compound Name[bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol
PubChem CID57074589
Molecular FormulaC3H9NO3S3
Molecular Weight203.31 g/mol
Exact Mass202.97
IUPAC Name[bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol
SMILESOC(S)N(C(O)S)C(O)S
InChIInChI=1S/C3H9NO3S3/c5-1(8)4(2(6)9)3(7)10/h1-3,5-10H
InChIKeyBXWBTZRFOBRUQU-UHFFFAOYSA-N
XLogP-1.09
TPSA63.93 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500203.31
LogP ≤ 5-1.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol?
The IUPAC name of [bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol (CID 57074589) is [bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol.
What is the SMILES notation for [bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol?
The canonical SMILES for [bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol is OC(S)N(C(O)S)C(O)S.
What is the InChIKey of [bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol?
The InChIKey is BXWBTZRFOBRUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S3/c5-1(8)4(2(6)9)3(7)10/h1-3,5-10H.
What are the key properties of [bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol?
[bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol has a molecular weight of 203.31 g/mol, XLogP of -1.09, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[hydroxy(sulfanyl)methyl]amino]-sulfanylmethanol is sourced from PubChem (CID 57074589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).