N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine

C12H21NO2S — CID 43614826

IUPACN-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCC2CC=CCC2)CC1
InChIInChI=1S/C12H21NO2S/c14-16(15)8-6-12(7-9-16)13-10-11-4-2-1-3-5-11/h1-2,11-13H,3-10H2
InChIKeyDLLYJCPPEPQZCJ-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.51
Rot. Bonds3

About N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine

N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine (PubChem CID 43614826) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine
PubChem CID43614826
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCC2CC=CCC2)CC1
InChIInChI=1S/C12H21NO2S/c14-16(15)8-6-12(7-9-16)13-10-11-4-2-1-3-5-11/h1-2,11-13H,3-10H2
InChIKeyDLLYJCPPEPQZCJ-UHFFFAOYSA-N
XLogP1.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-ethyl-2-methylsulfonylbutan-1-amine
CID 97240117
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-methylsulfonylbutan-2-amine
CID 121516694
4-Piperidyl-2-sulfolene
CID 129783306
3-Piperidyl-2-sulfolene
CID 129783540
5-Methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline
CID 71131093
2-Methyl-5-methylsulfonyl-3-prop-2-enylpiperidine
CID 123213929
4-(3-Methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine
CID 126494263
4-(4-Tert-butylcyclohexa-1,5-dien-1-yl)sulfonylpiperidine
CID 143453002
4-[3-[(1R)-1-methyl-4-methylsulfonylcyclohexa-2,4-dien-1-yl]sulfonylpropyl]piperidine
CID 173471911
3-Cyclopropylsulfonyl-1,2,3,4,4a,5-hexahydroquinoline
CID 175780251
(2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
CID 39782154
(2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
CID 39782156

Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine (CID 43614826) is N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCC2CC=CCC2)CC1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine?
The InChIKey is DLLYJCPPEPQZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c14-16(15)8-6-12(7-9-16)13-10-11-4-2-1-3-5-11/h1-2,11-13H,3-10H2.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine?
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine has a molecular weight of 243.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 43614826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).