3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide

C11H17NO3S — CID 66234442

IUPAC3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CCS(=O)(=O)C(C)C(c2ccco2)N1
InChIInChI=1S/C11H17NO3S/c1-8-5-7-16(13,14)9(2)11(12-8)10-4-3-6-15-10/h3-4,6,8-9,11-12H,5,7H2,1-2H3
InChIKeyXOPHPOOLXRSJBO-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.51
Rot. Bonds1

About 3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide

3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide (PubChem CID 66234442) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide
PubChem CID66234442
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CCS(=O)(=O)C(C)C(c2ccco2)N1
InChIInChI=1S/C11H17NO3S/c1-8-5-7-16(13,14)9(2)11(12-8)10-4-3-6-15-10/h3-4,6,8-9,11-12H,5,7H2,1-2H3
InChIKeyXOPHPOOLXRSJBO-UHFFFAOYSA-N
XLogP1.51
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(furan-2-yl)-2,5,5-trimethyl-1,4-thiazinane 1-oxide
CID 66231336
3-(furan-2-yl)-5-methyl-1,4-thiazinane 1-oxide
CID 66218181
3-amino-4-(furan-2-yl)azetidin-2-one
CID 82417177
4-(furan-2-yl)-5-methylpyrrolidin-2-one
CID 66108911
(3S,4S)-4-(furan-2-yl)-3-prop-1-en-2-ylazetidin-2-one
CID 131123234
(2S,3S,6S)-2,6-bis(furan-2-yl)-3-propylpiperidin-4-one
CID 1239416
(3S)-3-(furan-2-yl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 142711098
(NE)-N-[(2S,3R,6R)-2,6-bis(furan-2-yl)-3-methylpiperidin-4-ylidene]hydroxylamine
CID 6543489
(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine
CID 11905247
4-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide
CID 66232868
2-(furan-2-yl)piperidin-3-amine
CID 82125093
3-(furan-2-yl)-4-methylpiperidine
CID 66271678

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide (CID 66234442) is 3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide is CC1CCS(=O)(=O)C(C)C(c2ccco2)N1.
What is the InChIKey of 3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is XOPHPOOLXRSJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-8-5-7-16(13,14)9(2)11(12-8)10-4-3-6-15-10/h3-4,6,8-9,11-12H,5,7H2,1-2H3.
What are the key properties of 3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide?
3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 243.33 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-2,5-dimethyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66234442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).