(3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol

C6H13NS2 — CID 90296539

IUPAC(3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol
SMILESC=C(S)[C@@H](N)CCSC
InChIInChI=1S/C6H13NS2/c1-5(8)6(7)3-4-9-2/h6,8H,1,3-4,7H2,2H3/t6-/m0/s1
InChIKeyPWTYVNBZOROVLG-LURJTMIESA-N
MW163.31 g/mol
LogP1.51
Rot. Bonds4

About (3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol

(3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol (PubChem CID 90296539) has the molecular formula C6H13NS2 and a molecular weight of 163.31 g/mol. Its IUPAC name is (3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol.

Molecular Properties

Compound Name(3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol
PubChem CID90296539
Molecular FormulaC6H13NS2
Molecular Weight163.31 g/mol
Exact Mass163.05
IUPAC Name(3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol
SMILESC=C(S)[C@@H](N)CCSC
InChIInChI=1S/C6H13NS2/c1-5(8)6(7)3-4-9-2/h6,8H,1,3-4,7H2,2H3/t6-/m0/s1
InChIKeyPWTYVNBZOROVLG-LURJTMIESA-N
XLogP1.51
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol?
The IUPAC name of (3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol (CID 90296539) is (3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol.
What is the SMILES notation for (3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol?
The canonical SMILES for (3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol is C=C(S)[C@@H](N)CCSC.
What is the InChIKey of (3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol?
The InChIKey is PWTYVNBZOROVLG-LURJTMIESA-N. The full InChI is InChI=1S/C6H13NS2/c1-5(8)6(7)3-4-9-2/h6,8H,1,3-4,7H2,2H3/t6-/m0/s1.
What are the key properties of (3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol?
(3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol has a molecular weight of 163.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methylsulfanylpent-1-ene-2-thiol is sourced from PubChem (CID 90296539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).