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

C10H18ClNS — CID 106438106

IUPAC3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine
SMILESCC(=CCl)CNCC1CCSCC1
InChIInChI=1S/C10H18ClNS/c1-9(6-11)7-12-8-10-2-4-13-5-3-10/h6,10,12H,2-5,7-8H2,1H3
InChIKeyRGAKDLOXDDRLHI-UHFFFAOYSA-N
MW219.78 g/mol
LogP2.86
Rot. Bonds4

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

3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine (PubChem CID 106438106) has the molecular formula C10H18ClNS and a molecular weight of 219.78 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine
PubChem CID106438106
Molecular FormulaC10H18ClNS
Molecular Weight219.78 g/mol
Exact Mass219.08
IUPAC Name3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine
SMILESCC(=CCl)CNCC1CCSCC1
InChIInChI=1S/C10H18ClNS/c1-9(6-11)7-12-8-10-2-4-13-5-3-10/h6,10,12H,2-5,7-8H2,1H3
InChIKeyRGAKDLOXDDRLHI-UHFFFAOYSA-N
XLogP2.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine?
The IUPAC name of 3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine (CID 106438106) is 3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for 3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine is CC(=CCl)CNCC1CCSCC1.
What is the InChIKey of 3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine?
The InChIKey is RGAKDLOXDDRLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNS/c1-9(6-11)7-12-8-10-2-4-13-5-3-10/h6,10,12H,2-5,7-8H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine?
3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine has a molecular weight of 219.78 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(thian-4-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 106438106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).