7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane

C12H19NO3S2 — CID 90632450

IUPAC7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane
SMILESCCCS(=O)(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C12H19NO3S2/c1-2-10-18(14,15)13-6-5-12(17-9-7-13)11-4-3-8-16-11/h3-4,8,12H,2,5-7,9-10H2,1H3
InChIKeyXESJCKPFISVWHV-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.50
Rot. Bonds4

About 7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane

7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane (PubChem CID 90632450) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane
PubChem CID90632450
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane
SMILESCCCS(=O)(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C12H19NO3S2/c1-2-10-18(14,15)13-6-5-12(17-9-7-13)11-4-3-8-16-11/h3-4,8,12H,2,5-7,9-10H2,1H3
InChIKeyXESJCKPFISVWHV-UHFFFAOYSA-N
XLogP2.50
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-ethoxyphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane
CID 90632498
4-(4-tert-butylphenyl)sulfonyl-7-(furan-2-yl)-1,4-thiazepane
CID 90632505
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 90632221
4-ethylsulfonyl-7-phenyl-1,4-thiazepane
CID 90629593
7-(furan-2-yl)-N-propyl-1,4-thiazepane-4-carboxamide
CID 90632439
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 90632260
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
(2-ethylsulfanylphenyl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878875
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane
CID 90631545
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-iodophenyl)methanone
CID 90632143

Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane?
The IUPAC name of 7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane (CID 90632450) is 7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane is CCCS(=O)(=O)N1CCSC(c2ccco2)CC1.
What is the InChIKey of 7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane?
The InChIKey is XESJCKPFISVWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-2-10-18(14,15)13-6-5-12(17-9-7-13)11-4-3-8-16-11/h3-4,8,12H,2,5-7,9-10H2,1H3.
What are the key properties of 7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane?
7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane has a molecular weight of 289.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-4-propylsulfonyl-1,4-thiazepane is sourced from PubChem (CID 90632450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).