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

C7H15NS2 — CID 89062734

IUPAC(3S)-3-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol
SMILESC=C(S)[C@H](CCSC)NC
InChIInChI=1S/C7H15NS2/c1-6(9)7(8-2)4-5-10-3/h7-9H,1,4-5H2,2-3H3/t7-/m0/s1
InChIKeyUJPIKHODEUNMPW-ZETCQYMHSA-N
MW177.34 g/mol
LogP1.77
Rot. Bonds5

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

(3S)-3-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol (PubChem CID 89062734) has the molecular formula C7H15NS2 and a molecular weight of 177.34 g/mol. Its IUPAC name is (3S)-3-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol.

Molecular Properties

Compound Name(3S)-3-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol
PubChem CID89062734
Molecular FormulaC7H15NS2
Molecular Weight177.34 g/mol
Exact Mass177.06
IUPAC Name(3S)-3-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol
SMILESC=C(S)[C@H](CCSC)NC
InChIInChI=1S/C7H15NS2/c1-6(9)7(8-2)4-5-10-3/h7-9H,1,4-5H2,2-3H3/t7-/m0/s1
InChIKeyUJPIKHODEUNMPW-ZETCQYMHSA-N
XLogP1.77
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.34
LogP ≤ 51.77
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-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol?
The IUPAC name of (3S)-3-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol (CID 89062734) is (3S)-3-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol.
What is the SMILES notation for (3S)-3-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol?
The canonical SMILES for (3S)-3-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol is C=C(S)[C@H](CCSC)NC.
What is the InChIKey of (3S)-3-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol?
The InChIKey is UJPIKHODEUNMPW-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H15NS2/c1-6(9)7(8-2)4-5-10-3/h7-9H,1,4-5H2,2-3H3/t7-/m0/s1.
What are the key properties of (3S)-3-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol?
(3S)-3-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol has a molecular weight of 177.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)-5-methylsulfanylpent-1-ene-2-thiol is sourced from PubChem (CID 89062734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).