(6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol

C11H19NOS — CID 129016116

IUPAC(6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol
SMILESC/C=C\C1=C(S)[C@H](CNCC)OCC1
InChIInChI=1S/C11H19NOS/c1-3-5-9-6-7-13-10(11(9)14)8-12-4-2/h3,5,10,12,14H,4,6-8H2,1-2H3/b5-3-/t10-/m0/s1
InChIKeyCHJLCJWNBVUGCZ-ATPLWMGHSA-N
MW213.35 g/mol
LogP2.14
Rot. Bonds4

About (6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol

(6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol (PubChem CID 129016116) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is (6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol.

Molecular Properties

Compound Name(6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol
PubChem CID129016116
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name(6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol
SMILESC/C=C\C1=C(S)[C@H](CNCC)OCC1
InChIInChI=1S/C11H19NOS/c1-3-5-9-6-7-13-10(11(9)14)8-12-4-2/h3,5,10,12,14H,4,6-8H2,1-2H3/b5-3-/t10-/m0/s1
InChIKeyCHJLCJWNBVUGCZ-ATPLWMGHSA-N
XLogP2.14
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.14
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-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol?
The IUPAC name of (6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol (CID 129016116) is (6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol.
What is the SMILES notation for (6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol?
The canonical SMILES for (6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol is C/C=C\C1=C(S)[C@H](CNCC)OCC1.
What is the InChIKey of (6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol?
The InChIKey is CHJLCJWNBVUGCZ-ATPLWMGHSA-N. The full InChI is InChI=1S/C11H19NOS/c1-3-5-9-6-7-13-10(11(9)14)8-12-4-2/h3,5,10,12,14H,4,6-8H2,1-2H3/b5-3-/t10-/m0/s1.
What are the key properties of (6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol?
(6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol has a molecular weight of 213.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(ethylaminomethyl)-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-thiol is sourced from PubChem (CID 129016116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).