(1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine

C13H25NO2S — CID 97108411

IUPAC(1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine
SMILESCC1(C)CCC[C@@H]1NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H25NO2S/c1-13(2)7-3-4-12(13)14-10-11-5-8-17(15,16)9-6-11/h11-12,14H,3-10H2,1-2H3/t12-/m0/s1
InChIKeySICMGVWAPRQZHK-LBPRGKRZSA-N
MW259.41 g/mol
LogP1.98
Rot. Bonds3

About (1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine

(1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine (PubChem CID 97108411) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is (1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine.

Molecular Properties

Compound Name(1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine
PubChem CID97108411
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name(1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine
SMILESCC1(C)CCC[C@@H]1NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H25NO2S/c1-13(2)7-3-4-12(13)14-10-11-5-8-17(15,16)9-6-11/h11-12,14H,3-10H2,1-2H3/t12-/m0/s1
InChIKeySICMGVWAPRQZHK-LBPRGKRZSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2Lambda6-thia-7-azaspiro(4.5)decane-2,2-dione hydrochloride
CID 121552800
6lambda6-Thia-9-azaspiro[4.5]decane-6,6-dione hydrochloride
CID 165913416
(3S)-N-(3-tert-butylcyclobutyl)-1,1-dioxothiolan-3-amine
CID 164634032
2-Thia-7-azaspiro[4.5]decane 2,2-dioxide
CID 64221619
N-[(3-amino-1-fluorocyclopentyl)methyl]-1,1-dioxothian-3-amine
CID 105515170
N-[(3-amino-1-fluorocyclopentyl)methyl]-1,1-dioxothian-4-amine
CID 105515171
N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine
CID 114150616
4-[3-(2-Methylpropylsulfonyl)propyl]piperidine
CID 56997394
4-(3-Butylsulfonylpropyl)piperidine
CID 57078100
(3S)-3-(2-methylpropyl)-1,4-thiazinane 1,1-dioxide
CID 57733947
N-[(1,1-dioxothian-4-yl)methyl]propan-2-amine
CID 58786920
2-Tert-butyl-3-methylsulfonylpiperidine
CID 59172111

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine?
The IUPAC name of (1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine (CID 97108411) is (1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine.
What is the SMILES notation for (1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine?
The canonical SMILES for (1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine is CC1(C)CCC[C@@H]1NCC1CCS(=O)(=O)CC1.
What is the InChIKey of (1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine?
The InChIKey is SICMGVWAPRQZHK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-13(2)7-3-4-12(13)14-10-11-5-8-17(15,16)9-6-11/h11-12,14H,3-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine?
(1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine has a molecular weight of 259.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine is sourced from PubChem (CID 97108411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).