(E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine

C8H14ClNS — CID 107900431

IUPAC(E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C/CNCC1CCSC1
InChIInChI=1S/C8H14ClNS/c9-3-1-4-10-6-8-2-5-11-7-8/h1,3,8,10H,2,4-7H2/b3-1+
InChIKeyGBDPKJGNJNIQDP-HNQUOIGGSA-N
MW191.73 g/mol
LogP2.08
Rot. Bonds4

About (E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine

(E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine (PubChem CID 107900431) has the molecular formula C8H14ClNS and a molecular weight of 191.73 g/mol. Its IUPAC name is (E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
PubChem CID107900431
Molecular FormulaC8H14ClNS
Molecular Weight191.73 g/mol
Exact Mass191.05
IUPAC Name(E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C/CNCC1CCSC1
InChIInChI=1S/C8H14ClNS/c9-3-1-4-10-6-8-2-5-11-7-8/h1,3,8,10H,2,4-7H2/b3-1+
InChIKeyGBDPKJGNJNIQDP-HNQUOIGGSA-N
XLogP2.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.73
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine (CID 107900431) is (E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine is Cl/C=C/CNCC1CCSC1.
What is the InChIKey of (E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine?
The InChIKey is GBDPKJGNJNIQDP-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H14ClNS/c9-3-1-4-10-6-8-2-5-11-7-8/h1,3,8,10H,2,4-7H2/b3-1+.
What are the key properties of (E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine?
(E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine has a molecular weight of 191.73 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 107900431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).