CID 173125900

C7H17N2O3S2- — CID 173125900

IUPAC—
SMILESCCSCC[C@](C)(N)C(=O)O.[H]N=[SH-]=O
InChIInChI=1S/C7H15NO2S.H2NOS/c1-3-11-5-4-7(2,8)6(9)10;1-3-2/h3-5,8H2,1-2H3,(H,9,10);1,3H/q;-1/t7-;/m0./s1
InChIKeyIPWNFEAIRARWCM-FJXQXJEOSA-N
MW241.36 g/mol
LogP0.84
Rot. Bonds5

About CID 173125900

CID 173125900 (PubChem CID 173125900) has the molecular formula C7H17N2O3S2- and a molecular weight of 241.36 g/mol.

Molecular Properties

Compound NameCID 173125900
PubChem CID173125900
Molecular FormulaC7H17N2O3S2-
Molecular Weight241.36 g/mol
Exact Mass241.07
IUPAC Name—
SMILESCCSCC[C@](C)(N)C(=O)O.[H]N=[SH-]=O
InChIInChI=1S/C7H15NO2S.H2NOS/c1-3-11-5-4-7(2,8)6(9)10;1-3-2/h3-5,8H2,1-2H3,(H,9,10);1,3H/q;-1/t7-;/m0./s1
InChIKeyIPWNFEAIRARWCM-FJXQXJEOSA-N
XLogP0.84
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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2,7-diamino-2,7-dimethyloctanedioic acid
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(2S)-2-amino-5,5-difluoro-2-methylheptanoic acid
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2-amino-2-methyl-4-(3-methylbutan-2-ylsulfanyl)butanoic acid
CID 107755874
2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid
CID 114234540
(E,2R)-2-amino-2-methyldec-6-enoic acid
CID 102601562
(2S)-2-amino-2-methylbutanoic acid;sulfuric acid
CID 175752113
2-amino-2-methyldec-9-enoic acid
CID 76833646
2-(aminomethyl)-5-ethylsulfanyl-2-methylpentanoic acid
CID 106487189
2-amino-2-methyl-4-[methyl(2-methylbutan-2-yl)amino]butanoic acid
CID 63967132
(2S)-2-amino-6-borono-2-methylhexanoic acid
CID 53249972
hydrazinyl 3-ethylsulfanylpropanoate
CID 66337704

Frequently Asked Questions

What is the IUPAC name of CID 173125900?
The IUPAC name of CID 173125900 (CID 173125900) is not available.
What is the SMILES notation for CID 173125900?
The canonical SMILES for CID 173125900 is CCSCC[C@](C)(N)C(=O)O.[H]N=[SH-]=O.
What is the InChIKey of CID 173125900?
The InChIKey is IPWNFEAIRARWCM-FJXQXJEOSA-N. The full InChI is InChI=1S/C7H15NO2S.H2NOS/c1-3-11-5-4-7(2,8)6(9)10;1-3-2/h3-5,8H2,1-2H3,(H,9,10);1,3H/q;-1/t7-;/m0./s1.
What are the key properties of CID 173125900?
CID 173125900 has a molecular weight of 241.36 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173125900 is sourced from PubChem (CID 173125900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).