N-(3-chloro-2-methylprop-2-enyl)thian-4-amine

C9H16ClNS — CID 106438123

IUPACN-(3-chloro-2-methylprop-2-enyl)thian-4-amine
SMILESCC(=CCl)CNC1CCSCC1
InChIInChI=1S/C9H16ClNS/c1-8(6-10)7-11-9-2-4-12-5-3-9/h6,9,11H,2-5,7H2,1H3
InChIKeyPWCXCUKTXGHNEF-UHFFFAOYSA-N
MW205.75 g/mol
LogP2.61
Rot. Bonds3

About N-(3-chloro-2-methylprop-2-enyl)thian-4-amine

N-(3-chloro-2-methylprop-2-enyl)thian-4-amine (PubChem CID 106438123) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is N-(3-chloro-2-methylprop-2-enyl)thian-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylprop-2-enyl)thian-4-amine
PubChem CID106438123
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC NameN-(3-chloro-2-methylprop-2-enyl)thian-4-amine
SMILESCC(=CCl)CNC1CCSCC1
InChIInChI=1S/C9H16ClNS/c1-8(6-10)7-11-9-2-4-12-5-3-9/h6,9,11H,2-5,7H2,1H3
InChIKeyPWCXCUKTXGHNEF-UHFFFAOYSA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-methylbut-2-enyl)thian-4-amine
CID 103522690
N-(3-methylbut-2-enyl)thian-3-amine
CID 103522733
N-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine
CID 104874897
N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine
CID 106437492
N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine
CID 106437775
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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylprop-2-enyl)thian-4-amine?
The IUPAC name of N-(3-chloro-2-methylprop-2-enyl)thian-4-amine (CID 106438123) is N-(3-chloro-2-methylprop-2-enyl)thian-4-amine.
What is the SMILES notation for N-(3-chloro-2-methylprop-2-enyl)thian-4-amine?
The canonical SMILES for N-(3-chloro-2-methylprop-2-enyl)thian-4-amine is CC(=CCl)CNC1CCSCC1.
What is the InChIKey of N-(3-chloro-2-methylprop-2-enyl)thian-4-amine?
The InChIKey is PWCXCUKTXGHNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNS/c1-8(6-10)7-11-9-2-4-12-5-3-9/h6,9,11H,2-5,7H2,1H3.
What are the key properties of N-(3-chloro-2-methylprop-2-enyl)thian-4-amine?
N-(3-chloro-2-methylprop-2-enyl)thian-4-amine has a molecular weight of 205.75 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylprop-2-enyl)thian-4-amine is sourced from PubChem (CID 106438123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).