(E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine

C9H16ClNS — CID 107900344

IUPAC(E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C/CNCC1CCSCC1
InChIInChI=1S/C9H16ClNS/c10-4-1-5-11-8-9-2-6-12-7-3-9/h1,4,9,11H,2-3,5-8H2/b4-1+
InChIKeyNJQFQYCRPBALTQ-DAFODLJHSA-N
MW205.75 g/mol
LogP2.47
Rot. Bonds4

About (E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine

(E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine (PubChem CID 107900344) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is (E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine
PubChem CID107900344
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC Name(E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C/CNCC1CCSCC1
InChIInChI=1S/C9H16ClNS/c10-4-1-5-11-8-9-2-6-12-7-3-9/h1,4,9,11H,2-3,5-8H2/b4-1+
InChIKeyNJQFQYCRPBALTQ-DAFODLJHSA-N
XLogP2.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.47
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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Related Compounds

(E)-3-chloro-N-(oxan-4-ylmethyl)prop-2-en-1-amine
CID 107899946
3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]cyclohexan-1-ol
CID 106132351
(E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid
CID 107296975
(E)-3-chloro-N-[[2-(chloromethyl)cyclohexyl]methyl]prop-2-en-1-amine
CID 107901082
(E)-4-chloro-N-(cyclohexylmethyl)but-2-en-1-amine
CID 81430081
2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine
CID 112704412
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(thian-4-yl)methanamine
CID 104879104
1-cyclopropyl-3-(thian-4-yl)propan-2-one
CID 83137106
1-cyclohexyl-N-(thiolan-3-ylmethyl)methanamine
CID 107131394
N-(thian-4-ylmethyl)acetamide
CID 91415666
2-methyl-1-(thian-4-ylmethylamino)butan-2-ol
CID 114493697
4-[[[(E)-but-2-enyl]amino]methyl]cyclohexan-1-ol
CID 106132895

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine (CID 107900344) is (E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine is Cl/C=C/CNCC1CCSCC1.
What is the InChIKey of (E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine?
The InChIKey is NJQFQYCRPBALTQ-DAFODLJHSA-N. The full InChI is InChI=1S/C9H16ClNS/c10-4-1-5-11-8-9-2-6-12-7-3-9/h1,4,9,11H,2-3,5-8H2/b4-1+.
What are the key properties of (E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine?
(E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine has a molecular weight of 205.75 g/mol, XLogP of 2.47, 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-(thian-4-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 107900344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).