N-heptan-2-yl-1,1-dioxothian-3-amine

C12H25NO2S — CID 63911252

IUPACN-heptan-2-yl-1,1-dioxothian-3-amine
SMILESCCCCCC(C)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H25NO2S/c1-3-4-5-7-11(2)13-12-8-6-9-16(14,15)10-12/h11-13H,3-10H2,1-2H3
InChIKeyBDCVIIAEEWEYDO-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.12
Rot. Bonds6

About N-heptan-2-yl-1,1-dioxothian-3-amine

N-heptan-2-yl-1,1-dioxothian-3-amine (PubChem CID 63911252) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is N-heptan-2-yl-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-heptan-2-yl-1,1-dioxothian-3-amine
PubChem CID63911252
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC NameN-heptan-2-yl-1,1-dioxothian-3-amine
SMILESCCCCCC(C)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H25NO2S/c1-3-4-5-7-11(2)13-12-8-6-9-16(14,15)10-12/h11-13H,3-10H2,1-2H3
InChIKeyBDCVIIAEEWEYDO-UHFFFAOYSA-N
XLogP2.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hexan-2-yl-1,1-dioxothiolan-3-amine
CID 43757079
N-heptan-2-ylcycloheptanamine
CID 43082272
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
N-nonan-2-ylcyclohexanamine
CID 43129679
N-octan-2-ylcyclohexanamine
CID 13244945
3-[(1,1-dioxothian-3-yl)amino]butanenitrile
CID 63922147
methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate
CID 103251392
N-nonyl-1,1-dioxothian-3-amine
CID 63923728
N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine
CID 63923883
3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide
CID 77028702
1,1-dioxo-N-(1-pyrrolidin-2-ylpropan-2-yl)thian-3-amine
CID 79540198
3-[(1,1-dioxothian-3-yl)amino]-2-methylbutan-1-ol
CID 115901106

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-1,1-dioxothian-3-amine?
The IUPAC name of N-heptan-2-yl-1,1-dioxothian-3-amine (CID 63911252) is N-heptan-2-yl-1,1-dioxothian-3-amine.
What is the SMILES notation for N-heptan-2-yl-1,1-dioxothian-3-amine?
The canonical SMILES for N-heptan-2-yl-1,1-dioxothian-3-amine is CCCCCC(C)NC1CCCS(=O)(=O)C1.
What is the InChIKey of N-heptan-2-yl-1,1-dioxothian-3-amine?
The InChIKey is BDCVIIAEEWEYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-3-4-5-7-11(2)13-12-8-6-9-16(14,15)10-12/h11-13H,3-10H2,1-2H3.
What are the key properties of N-heptan-2-yl-1,1-dioxothian-3-amine?
N-heptan-2-yl-1,1-dioxothian-3-amine has a molecular weight of 247.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-1,1-dioxothian-3-amine is sourced from PubChem (CID 63911252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).