aminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid

C12H30N4O8S8 — CID 160556777

IUPACaminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid
SMILESNCS.NCSSCC(=O)O.NCSSCN.O=C(O)CS.O=C(O)CSSCC(=O)O
InChIInChI=1S/C4H6O4S2.C3H7NO2S2.C2H8N2S2.C2H4O2S.CH5NS/c5-3(6)1-9-10-2-4(7)8;4-2-8-7-1-3(5)6;3-1-5-6-2-4;3-2(4)1-5;2-1-3/h1-2H2,(H,5,6)(H,7,8);1-2,4H2,(H,5,6);1-4H2;5H,1H2,(H,3,4);3H,1-2H2
InChIKeyQYUCMDHEIAEXIF-UHFFFAOYSA-N
MW614.93 g/mol
LogP0.94
Rot. Bonds13

About aminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid

aminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid (PubChem CID 160556777) has the molecular formula C12H30N4O8S8 and a molecular weight of 614.93 g/mol. Its IUPAC name is aminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid.

Molecular Properties

Compound Nameaminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid
PubChem CID160556777
Molecular FormulaC12H30N4O8S8
Molecular Weight614.93 g/mol
Exact Mass613.98
IUPAC Nameaminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid
SMILESNCS.NCSSCC(=O)O.NCSSCN.O=C(O)CS.O=C(O)CSSCC(=O)O
InChIInChI=1S/C4H6O4S2.C3H7NO2S2.C2H8N2S2.C2H4O2S.CH5NS/c5-3(6)1-9-10-2-4(7)8;4-2-8-7-1-3(5)6;3-1-5-6-2-4;3-2(4)1-5;2-1-3/h1-2H2,(H,5,6)(H,7,8);1-2,4H2,(H,5,6);1-4H2;5H,1H2,(H,3,4);3H,1-2H2
InChIKeyQYUCMDHEIAEXIF-UHFFFAOYSA-N
XLogP0.94
TPSA253.28 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.93
LogP ≤ 50.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

CID 170844762
CID 170844762
2-(carboxymethyldisulfanyl)acetic acid;molecular iodine
CID 91297396
ethane-1,2-diamine;2-sulfanylacetic acid
CID 161137950
cobalt;2-sulfanylacetic acid
CID 88801503
CID 57473469
CID 57473469
manganese;2-sulfanylacetic acid
CID 175094975
2-sulfanylacetic acid;hydrochloride
CID 87316601
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306
strontium;hydride;2-sulfanylacetic acid
CID 173001383
(hydroxydisulfanyl)ethane;2-sulfanylacetic acid
CID 174804994
2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid
CID 87248159
2-sulfanylacetic acid;sulfurous acid
CID 163597017

Frequently Asked Questions

What is the IUPAC name of aminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid?
The IUPAC name of aminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid (CID 160556777) is aminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid.
What is the SMILES notation for aminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid?
The canonical SMILES for aminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid is NCS.NCSSCC(=O)O.NCSSCN.O=C(O)CS.O=C(O)CSSCC(=O)O.
What is the InChIKey of aminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid?
The InChIKey is QYUCMDHEIAEXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S2.C3H7NO2S2.C2H8N2S2.C2H4O2S.CH5NS/c5-3(6)1-9-10-2-4(7)8;4-2-8-7-1-3(5)6;3-1-5-6-2-4;3-2(4)1-5;2-1-3/h1-2H2,(H,5,6)(H,7,8);1-2,4H2,(H,5,6);1-4H2;5H,1H2,(H,3,4);3H,1-2H2.
What are the key properties of aminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid?
aminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid has a molecular weight of 614.93 g/mol, XLogP of 0.94, 13 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethanethiol;2-(aminomethyldisulfanyl)acetic acid;(aminomethyldisulfanyl)methanamine;2-(carboxymethyldisulfanyl)acetic acid;2-sulfanylacetic acid is sourced from PubChem (CID 160556777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).