(2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol

C12H19NO2S2 — CID 87560055

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol
SMILESCSCC[C@H](N)C(=O)O.SCc1ccccc1
InChIInChI=1S/C7H8S.C5H11NO2S/c8-6-7-4-2-1-3-5-7;1-9-3-2-4(6)5(7)8/h1-5,8H,6H2;4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyZHBATPUBAWRRSW-VWMHFEHESA-N
MW273.42 g/mol
LogP2.27
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol

(2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol (PubChem CID 87560055) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol
PubChem CID87560055
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol
SMILESCSCC[C@H](N)C(=O)O.SCc1ccccc1
InChIInChI=1S/C7H8S.C5H11NO2S/c8-6-7-4-2-1-3-5-7;1-9-3-2-4(6)5(7)8/h1-5,8H,6H2;4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyZHBATPUBAWRRSW-VWMHFEHESA-N
XLogP2.27
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.27
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-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
bis(2-amino-4-methylsulfanylbutanoic acid);diphenyltin
CID 10531078
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid
CID 166790626
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid
CID 88879582
(2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide
CID 122236767
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol (CID 87560055) is (2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol is CSCC[C@H](N)C(=O)O.SCc1ccccc1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol?
The InChIKey is ZHBATPUBAWRRSW-VWMHFEHESA-N. The full InChI is InChI=1S/C7H8S.C5H11NO2S/c8-6-7-4-2-1-3-5-7;1-9-3-2-4(6)5(7)8/h1-5,8H,6H2;4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol?
(2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol has a molecular weight of 273.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol is sourced from PubChem (CID 87560055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).