3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide

C13H21NO3S2 — CID 140561251

IUPAC3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide
SMILESC=CC[C@@H](O)[C@H](c1ccsc1S(N)(=O)=O)[C@@H](C)CC
InChIInChI=1S/C13H21NO3S2/c1-4-6-11(15)12(9(3)5-2)10-7-8-18-13(10)19(14,16)17/h4,7-9,11-12,15H,1,5-6H2,2-3H3,(H2,14,16,17)/t9-,11+,12-/m0/s1
InChIKeyDDSGVQBLUZSGRR-WCQGTBRESA-N
MW303.45 g/mol
LogP2.46
Rot. Bonds7

About 3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide

3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide (PubChem CID 140561251) has the molecular formula C13H21NO3S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide
PubChem CID140561251
Molecular FormulaC13H21NO3S2
Molecular Weight303.45 g/mol
Exact Mass303.10
IUPAC Name3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide
SMILESC=CC[C@@H](O)[C@H](c1ccsc1S(N)(=O)=O)[C@@H](C)CC
InChIInChI=1S/C13H21NO3S2/c1-4-6-11(15)12(9(3)5-2)10-7-8-18-13(10)19(14,16)17/h4,7-9,11-12,15H,1,5-6H2,2-3H3,(H2,14,16,17)/t9-,11+,12-/m0/s1
InChIKeyDDSGVQBLUZSGRR-WCQGTBRESA-N
XLogP2.46
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide (CID 140561251) is 3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide is C=CC[C@@H](O)[C@H](c1ccsc1S(N)(=O)=O)[C@@H](C)CC.
What is the InChIKey of 3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide?
The InChIKey is DDSGVQBLUZSGRR-WCQGTBRESA-N. The full InChI is InChI=1S/C13H21NO3S2/c1-4-6-11(15)12(9(3)5-2)10-7-8-18-13(10)19(14,16)17/h4,7-9,11-12,15H,1,5-6H2,2-3H3,(H2,14,16,17)/t9-,11+,12-/m0/s1.
What are the key properties of 3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide?
3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide has a molecular weight of 303.45 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 140561251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).