2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride

C7H14ClNO2S2 — CID 86736267

IUPAC2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride
SMILESCl.NC(C(=O)O)C1(S)CCSCC1
InChIInChI=1S/C7H13NO2S2.ClH/c8-5(6(9)10)7(11)1-3-12-4-2-7;/h5,11H,1-4,8H2,(H,9,10);1H
InChIKeyVWCPOGWZJFJYJO-UHFFFAOYSA-N
MW243.78 g/mol
LogP1.02
Rot. Bonds2

About 2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride

2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride (PubChem CID 86736267) has the molecular formula C7H14ClNO2S2 and a molecular weight of 243.78 g/mol. Its IUPAC name is 2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride
PubChem CID86736267
Molecular FormulaC7H14ClNO2S2
Molecular Weight243.78 g/mol
Exact Mass243.02
IUPAC Name2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride
SMILESCl.NC(C(=O)O)C1(S)CCSCC1
InChIInChI=1S/C7H13NO2S2.ClH/c8-5(6(9)10)7(11)1-3-12-4-2-7;/h5,11H,1-4,8H2,(H,9,10);1H
InChIKeyVWCPOGWZJFJYJO-UHFFFAOYSA-N
XLogP1.02
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 51.02
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

2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid
CID 159105478
1-[amino(carboxy)methyl]cyclopropane-1-carboxylic acid
CID 22708862
2-(6-thiaspiro[2.5]octan-2-yl)propanoic acid
CID 84669587
2-(1-adamantyl)-2-aminoacetic acid;dihydrochloride
CID 131675912
2-(1-adamantyl)-2-aminoacetic acid;hydrochloride
CID 75301043
2-(4-fluorothian-4-yl)propanoic acid
CID 105446135
2-amino-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetic acid;hydrochloride
CID 135392726
oxalic acid;bis(7-thia-2-azaspiro[3.5]nonane)
CID 175688173
9-amino-6-thiaspiro[3.5]nonane-9-carboxylic acid
CID 83908400
2-amino-2-(1-methoxycyclobutyl)acetic acid
CID 119032100
(2S)-2-amino-2-(4-fluorooxan-4-yl)acetic acid
CID 129392140
(2S)-2-amino-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)acetic acid;hydrochloride
CID 16663637

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride?
The IUPAC name of 2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride (CID 86736267) is 2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride is Cl.NC(C(=O)O)C1(S)CCSCC1.
What is the InChIKey of 2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride?
The InChIKey is VWCPOGWZJFJYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S2.ClH/c8-5(6(9)10)7(11)1-3-12-4-2-7;/h5,11H,1-4,8H2,(H,9,10);1H.
What are the key properties of 2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride?
2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride has a molecular weight of 243.78 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride is sourced from PubChem (CID 86736267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).