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

C8H14ClNS — CID 107900103

IUPAC(E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C/CNCC1CCCS1
InChIInChI=1S/C8H14ClNS/c9-4-2-5-10-7-8-3-1-6-11-8/h2,4,8,10H,1,3,5-7H2/b4-2+
InChIKeyKPYDWEWLNZQXCE-DUXPYHPUSA-N
MW191.73 g/mol
LogP2.22
Rot. Bonds4

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

(E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine (PubChem CID 107900103) has the molecular formula C8H14ClNS and a molecular weight of 191.73 g/mol. Its IUPAC name is (E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
PubChem CID107900103
Molecular FormulaC8H14ClNS
Molecular Weight191.73 g/mol
Exact Mass191.05
IUPAC Name(E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C/CNCC1CCCS1
InChIInChI=1S/C8H14ClNS/c9-4-2-5-10-7-8-3-1-6-11-8/h2,4,8,10H,1,3,5-7H2/b4-2+
InChIKeyKPYDWEWLNZQXCE-DUXPYHPUSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-methyl-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
CID 106437912
(E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine
CID 107901082
methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate
CID 103256939
3-chloro-2-methyl-N-(thian-2-ylmethyl)prop-2-en-1-amine
CID 106437913
3-fluoro-N-(thiolan-2-ylmethyl)propan-1-amine
CID 81106470
(2R)-1-(thiolan-2-ylmethylamino)propan-2-ol
CID 106932334
N-(thian-2-ylmethyl)but-3-en-1-amine
CID 80600621
3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]cyclohexan-1-ol
CID 106132351
(E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine
CID 107899946
2-(thian-2-ylmethylamino)ethanol
CID 80601199
2-methyl-N-(thian-2-ylmethyl)propan-1-amine
CID 80593621
1-chloro-N-(thiolan-2-ylmethyl)methanesulfonamide
CID 80586209

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine (CID 107900103) is (E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine is Cl/C=C/CNCC1CCCS1.
What is the InChIKey of (E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine?
The InChIKey is KPYDWEWLNZQXCE-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H14ClNS/c9-4-2-5-10-7-8-3-1-6-11-8/h2,4,8,10H,1,3,5-7H2/b4-2+.
What are the key properties of (E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine?
(E)-3-chloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine has a molecular weight of 191.73 g/mol, XLogP of 2.22, 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-2-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 107900103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).