(6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol

C10H17NOS — CID 129016110

IUPAC(6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol
SMILESC/C=C(/C)C1=C(S)[C@H](CN)OCC1
InChIInChI=1S/C10H17NOS/c1-3-7(2)8-4-5-12-9(6-11)10(8)13/h3,9,13H,4-6,11H2,1-2H3/b7-3-/t9-/m0/s1
InChIKeyHEUBXBYDJRDHPC-XGLGWPIMSA-N
MW199.32 g/mol
LogP1.88
Rot. Bonds2

About (6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol

(6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol (PubChem CID 129016110) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is (6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol.

Molecular Properties

Compound Name(6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol
PubChem CID129016110
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name(6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol
SMILESC/C=C(/C)C1=C(S)[C@H](CN)OCC1
InChIInChI=1S/C10H17NOS/c1-3-7(2)8-4-5-12-9(6-11)10(8)13/h3,9,13H,4-6,11H2,1-2H3/b7-3-/t9-/m0/s1
InChIKeyHEUBXBYDJRDHPC-XGLGWPIMSA-N
XLogP1.88
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.88
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 (6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol?
The IUPAC name of (6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol (CID 129016110) is (6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol.
What is the SMILES notation for (6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol?
The canonical SMILES for (6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol is C/C=C(/C)C1=C(S)[C@H](CN)OCC1.
What is the InChIKey of (6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol?
The InChIKey is HEUBXBYDJRDHPC-XGLGWPIMSA-N. The full InChI is InChI=1S/C10H17NOS/c1-3-7(2)8-4-5-12-9(6-11)10(8)13/h3,9,13H,4-6,11H2,1-2H3/b7-3-/t9-/m0/s1.
What are the key properties of (6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol?
(6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol has a molecular weight of 199.32 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(aminomethyl)-4-[(Z)-but-2-en-2-yl]-3,6-dihydro-2H-pyran-5-thiol is sourced from PubChem (CID 129016110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).