(3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine

C7H15NS2 — CID 88894384

IUPAC(3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine
SMILESC=C(SC)[C@@H](N)CCSC
InChIInChI=1S/C7H15NS2/c1-6(10-3)7(8)4-5-9-2/h7H,1,4-5,8H2,2-3H3/t7-/m0/s1
InChIKeyQHMPNTOKMYUEHP-ZETCQYMHSA-N
MW177.34 g/mol
LogP1.94
Rot. Bonds5

About (3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine

(3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine (PubChem CID 88894384) has the molecular formula C7H15NS2 and a molecular weight of 177.34 g/mol. Its IUPAC name is (3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine.

Molecular Properties

Compound Name(3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine
PubChem CID88894384
Molecular FormulaC7H15NS2
Molecular Weight177.34 g/mol
Exact Mass177.06
IUPAC Name(3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine
SMILESC=C(SC)[C@@H](N)CCSC
InChIInChI=1S/C7H15NS2/c1-6(10-3)7(8)4-5-9-2/h7H,1,4-5,8H2,2-3H3/t7-/m0/s1
InChIKeyQHMPNTOKMYUEHP-ZETCQYMHSA-N
XLogP1.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine?
The IUPAC name of (3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine (CID 88894384) is (3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine.
What is the SMILES notation for (3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine?
The canonical SMILES for (3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine is C=C(SC)[C@@H](N)CCSC.
What is the InChIKey of (3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine?
The InChIKey is QHMPNTOKMYUEHP-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H15NS2/c1-6(10-3)7(8)4-5-9-2/h7H,1,4-5,8H2,2-3H3/t7-/m0/s1.
What are the key properties of (3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine?
(3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine has a molecular weight of 177.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,5-bis(methylsulfanyl)pent-1-en-3-amine is sourced from PubChem (CID 88894384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).