3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine

C9H16ClNS2 — CID 106438108

IUPAC3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine
SMILESCC(=CCl)CNCC1CSCCS1
InChIInChI=1S/C9H16ClNS2/c1-8(4-10)5-11-6-9-7-12-2-3-13-9/h4,9,11H,2-3,5-7H2,1H3
InChIKeyZBVRCXYTNIUIER-UHFFFAOYSA-N
MW237.82 g/mol
LogP2.57
Rot. Bonds4

About 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine

3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine (PubChem CID 106438108) has the molecular formula C9H16ClNS2 and a molecular weight of 237.82 g/mol. Its IUPAC name is 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine
PubChem CID106438108
Molecular FormulaC9H16ClNS2
Molecular Weight237.82 g/mol
Exact Mass237.04
IUPAC Name3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine
SMILESCC(=CCl)CNCC1CSCCS1
InChIInChI=1S/C9H16ClNS2/c1-8(4-10)5-11-6-9-7-12-2-3-13-9/h4,9,11H,2-3,5-7H2,1H3
InChIKeyZBVRCXYTNIUIER-UHFFFAOYSA-N
XLogP2.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.82
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(2-chloroethylsulfanyl)ethyl]-3-methylbut-2-en-1-amine
CID 89201405
3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 106437777
3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 106437778
3-Chloro-2-methyl-N-[2-methyl-3-(methylsulfanyl)propyl]prop-2-en-1-amine
CID 106437779
3-chloro-2-methyl-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
CID 106437912
3-chloro-2-methyl-N-(thian-2-ylmethyl)prop-2-en-1-amine
CID 106437913
3-chloro-2-methyl-N-(2-methylsulfanylpropyl)prop-2-en-1-amine
CID 106438078
3-chloro-2-methyl-N-(1-methylsulfanylpropan-2-yl)prop-2-en-1-amine
CID 106438084
N-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine
CID 106438088
3-chloro-2-methyl-N-(2-methyl-2-methylsulfanylpropyl)prop-2-en-1-amine
CID 106438092
N-(3-chloro-2-methylprop-2-enyl)-1-oxothian-4-amine
CID 106438094
3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine
CID 106438105

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine?
The IUPAC name of 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine (CID 106438108) is 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine.
What is the SMILES notation for 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine?
The canonical SMILES for 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine is CC(=CCl)CNCC1CSCCS1.
What is the InChIKey of 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine?
The InChIKey is ZBVRCXYTNIUIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNS2/c1-8(4-10)5-11-6-9-7-12-2-3-13-9/h4,9,11H,2-3,5-7H2,1H3.
What are the key properties of 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine?
3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine has a molecular weight of 237.82 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-methylprop-2-en-1-amine is sourced from PubChem (CID 106438108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).