(2S)-2-amino-4-methylsulfanylbutane-1-thiol

C5H13NS2 — CID 22885599

IUPAC(2S)-2-amino-4-methylsulfanylbutane-1-thiol
SMILESCSCC[C@H](N)CS
InChIInChI=1S/C5H13NS2/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1
InChIKeyNSPBTQHSHXESOT-YFKPBYRVSA-N
MW151.30 g/mol
LogP1.00
Rot. Bonds4

About (2S)-2-amino-4-methylsulfanylbutane-1-thiol

(2S)-2-amino-4-methylsulfanylbutane-1-thiol (PubChem CID 22885599) has the molecular formula C5H13NS2 and a molecular weight of 151.30 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutane-1-thiol.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutane-1-thiol
PubChem CID22885599
Molecular FormulaC5H13NS2
Molecular Weight151.30 g/mol
Exact Mass151.05
IUPAC Name(2S)-2-amino-4-methylsulfanylbutane-1-thiol
SMILESCSCC[C@H](N)CS
InChIInChI=1S/C5H13NS2/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1
InChIKeyNSPBTQHSHXESOT-YFKPBYRVSA-N
XLogP1.00
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Methylthio)propylamine
CID 77743
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol
CID 19366756
2-Amino-3-methylsulfinylpropane-1-thiol
CID 15159721
2-Amino-3-tert-butylsulfanylpropane-1-thiol
CID 15159722
2-Amino-4-methylsulfinylbutane-1-thiol
CID 44458314
2-Amino-3-methylsulfanylpropane-1-thiol
CID 44458322
1-(Methylsulfanyl)propan-2-amine
CID 12097392
4-(Methylsulfanyl)butan-2-amine
CID 22979404
(2R)-1-(methylsulfanyl)propan-2-amine hydrochloride
CID 89928391
Dimethylsulfoniopropanoate-amine
CID 25202166
3-Methylthiopropylaminium
CID 6991997
2-Aminobutane-1-thiol
CID 145700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutane-1-thiol?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutane-1-thiol (CID 22885599) is (2S)-2-amino-4-methylsulfanylbutane-1-thiol.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutane-1-thiol?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutane-1-thiol is CSCC[C@H](N)CS.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutane-1-thiol?
The InChIKey is NSPBTQHSHXESOT-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H13NS2/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutane-1-thiol?
(2S)-2-amino-4-methylsulfanylbutane-1-thiol has a molecular weight of 151.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutane-1-thiol is sourced from PubChem (CID 22885599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).